# generated using pymatgen
data_Zr2NiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86774004
_cell_length_b   6.86774004
_cell_length_c   6.31375882
_cell_angle_alpha   62.69008794
_cell_angle_beta   62.69008794
_cell_angle_gamma   31.14100407
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NiS4
_chemical_formula_sum   'Zr2 Ni1 S4'
_cell_volume   135.41355691
_cell_formula_units_Z   1
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
  Zr  Zr0  1  0.49881003  0.49881003  0.50627106  1.0
  Zr  Zr1  1  0.00341919  0.00341919  0.99010382  1.0
  Ni  Ni2  1  0.67578786  0.67578786  0.65634270  1.0
  S  S3  1  0.37383866  0.37383866  0.95949343  1.0
  S  S4  1  0.87280818  0.87280818  0.46285073  1.0
  S  S5  1  0.62637970  0.62637970  0.04459160  1.0
  S  S6  1  0.13141537  0.13141537  0.53119767  1.0