# generated using pymatgen
data_Ca(NiS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91767067
_cell_length_b   6.91767067
_cell_length_c   6.91767050
_cell_angle_alpha   60.52250952
_cell_angle_beta   60.52250952
_cell_angle_gamma   60.52250517
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(NiS2)4
_chemical_formula_sum   'Ca1 Ni4 S8'
_cell_volume   236.84393693
_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
  Ca  Ca0  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni2  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni3  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni4  1  0.00000000  0.50000000  0.50000000  1.0
  S  S5  1  0.72925800  0.29967500  0.72925800  1.0
  S  S6  1  0.72925800  0.72925800  0.29967500  1.0
  S  S7  1  0.29967500  0.72925800  0.72925800  1.0
  S  S8  1  0.73475100  0.73475100  0.73475100  1.0
  S  S9  1  0.26524900  0.26524900  0.26524900  1.0
  S  S10  1  0.27074200  0.27074200  0.70032500  1.0
  S  S11  1  0.70032500  0.27074200  0.27074200  1.0
  S  S12  1  0.27074200  0.70032500  0.27074200  1.0