# generated using pymatgen
data_NiH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19042272
_cell_length_b   5.19042272
_cell_length_c   48.90813315
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiH
_chemical_formula_sum   'Ni40 H40'
_cell_volume   1141.08284345
_cell_formula_units_Z   40
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ni  Ni1  1  0.046469  0.051271  0.262637  1
  Ni  Ni2  1  0.217680  0.222482  0.299315  1
  Ni  Ni3  1  0.704045  0.222482  0.299315  1
  Ni  Ni4  1  0.217680  0.708847  0.299315  1
  Ni  Ni5  1  0.713135  0.717937  0.295938  1
  Ni  Ni6  1  0.878559  0.883361  0.342251  1
  Ni  Ni7  1  0.382287  0.883361  0.342251  1
  Ni  Ni8  1  0.878559  0.387089  0.342251  1
  Ni  Ni9  1  0.379802  0.384604  0.343671  1
  Ni  Ni10  1  0.546869  0.551671  0.388385  1
  Ni  Ni11  1  0.045668  0.551671  0.388385  1
  Ni  Ni12  1  0.546869  0.050470  0.388385  1
  Ni  Ni13  1  0.046469  0.051271  0.387900  1
  Ni  Ni14  1  0.213003  0.217805  0.434041  1
  Ni  Ni15  1  0.713399  0.217805  0.434041  1
  Ni  Ni16  1  0.213003  0.718201  0.434041  1
  Ni  Ni17  1  0.713135  0.717937  0.434196  1
  Ni  Ni18  1  0.879870  0.884672  0.479892  1
  Ni  Ni19  1  0.379665  0.884672  0.479892  1
  Ni  Ni20  1  0.879870  0.384467  0.479892  1
  Ni  Ni21  1  0.379802  0.384604  0.479834  1
  Ni  Ni22  1  0.546398  0.551200  0.525654  1
  Ni  Ni23  1  0.046610  0.551200  0.525654  1
  Ni  Ni24  1  0.546398  0.051412  0.525654  1
  Ni  Ni25  1  0.046469  0.051271  0.525741  1
  Ni  Ni26  1  0.213442  0.218244  0.571528  1
  Ni  Ni27  1  0.712521  0.218244  0.571528  1
  Ni  Ni28  1  0.213442  0.717323  0.571528  1
  Ni  Ni29  1  0.713135  0.717937  0.571302  1
  Ni  Ni30  1  0.879426  0.884228  0.617091  1
  Ni  Ni31  1  0.380553  0.884228  0.617091  1
  Ni  Ni32  1  0.879426  0.385355  0.617091  1
  Ni  Ni33  1  0.379802  0.384604  0.618130  1
  Ni  Ni34  1  0.549855  0.554657  0.662573  1
  Ni  Ni35  1  0.039696  0.554657  0.662573  1
  Ni  Ni36  1  0.549855  0.044498  0.662573  1
  Ni  Ni37  1  0.046469  0.051271  0.660973  1
  Ni  Ni38  1  0.210665  0.215466  0.701919  1
  Ni  Ni39  1  0.718077  0.215466  0.701919  1
  Ni  Ni40  1  0.210665  0.722879  0.701919  1
  H  H41  1  0.884383  0.375442  0.276045  1
  H  H42  1  0.370640  0.889185  0.276045  1
  H  H43  1  0.884383  0.889185  0.276045  1
  H  H44  1  0.379802  0.384604  0.277220  1
  H  H45  1  0.549341  0.045526  0.319351  1
  H  H46  1  0.040724  0.554143  0.319351  1
  H  H47  1  0.549341  0.554143  0.319351  1
  H  H48  1  0.046469  0.051271  0.320022  1
  H  H49  1  0.212540  0.719127  0.365647  1
  H  H50  1  0.714325  0.217342  0.365647  1
  H  H51  1  0.212540  0.217342  0.365647  1
  H  H52  1  0.713135  0.717937  0.365598  1
  H  H53  1  0.880005  0.384198  0.411211  1
  H  H54  1  0.379396  0.884807  0.411211  1
  H  H55  1  0.880005  0.884807  0.411211  1
  H  H56  1  0.379802  0.384604  0.411228  1
  H  H57  1  0.546409  0.051390  0.456981  1
  H  H58  1  0.046588  0.551211  0.456981  1
  H  H59  1  0.546409  0.551211  0.456981  1
  H  H60  1  0.046469  0.051271  0.456974  1
  H  H61  1  0.213117  0.717974  0.502777  1
  H  H62  1  0.713173  0.217919  0.502777  1
  H  H63  1  0.213117  0.217919  0.502777  1
  H  H64  1  0.713135  0.717937  0.502773  1
  H  H65  1  0.879891  0.384425  0.548573  1
  H  H66  1  0.379623  0.884693  0.548573  1
  H  H67  1  0.879891  0.884693  0.548573  1
  H  H68  1  0.379802  0.384604  0.548567  1
  H  H69  1  0.546022  0.052163  0.594271  1
  H  H70  1  0.047362  0.550824  0.594271  1
  H  H71  1  0.546022  0.550824  0.594271  1
  H  H72  1  0.046469  0.051271  0.594164  1
  H  H73  1  0.213904  0.716401  0.639735  1
  H  H74  1  0.711599  0.218705  0.639735  1
  H  H75  1  0.213904  0.218705  0.639735  1
  H  H76  1  0.713135  0.717937  0.639783  1
  H  H77  1  0.880110  0.383988  0.687318  1
  H  H78  1  0.379187  0.884912  0.687318  1
  H  H79  1  0.880110  0.884912  0.687318  1
  H  H80  1  0.379802  0.384604  0.688665  1
