data_[Ca2Ni4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0388]
_cell_length_b [7.0872]
_cell_length_c [7.1649]
_cell_angle_alpha [89.1272]
_cell_angle_beta [60.8830]
_cell_angle_gamma [61.5908]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca(NiS2)2]
_chemical_formula_sum '[Ca2 Ni4 S8]'
_cell_volume [263.5475]
_cell_formula_units_Z [2]
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  0.0000  0.0000  0.0000  1
  Ca  Ca1  1  0.5000  0.5000  0.5000  1
  Ni  Ni2  1  0.0000  0.0000  0.5000  1
  Ni  Ni3  1  0.0000  0.5000  0.5000  1
  Ni  Ni4  1  0.5000  0.0000  0.0000  1
  Ni  Ni5  1  0.5000  0.0000  0.5000  1
  S  S6  2  0.0237  0.2378  0.2734  1
  S  S7  2  0.0580  0.2214  0.6806  1
  S  S8  2  0.4545  0.8178  0.2742  1
  S  S9  2  0.4738  0.2441  0.2440  1
]