data_[Cr5Ni1S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  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 [6.4099]
_cell_length_b [6.6050]
_cell_length_c [6.7482]
_cell_angle_alpha [105.6098]
_cell_angle_beta [105.3992]
_cell_angle_gamma [116.1269]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cr5NiS8]
_chemical_formula_sum '[Cr5 Ni1 S8]'
_cell_volume [221.3456]
_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
[
  Cr  Cr0  2  0.2329  0.7084  0.9767  1.0
  Cr  Cr1  2  0.2358  0.7201  0.4774  1.0
  Cr  Cr2  1  0.0000  0.0000  0.5000  1.0
  Ni  Ni3  1  0.0000  0.0000  0.0000  1.0
  S  S4  2  0.2081  0.4447  0.1557  1.0
  S  S5  2  0.2149  0.4486  0.6547  1.0
  S  S6  2  0.2929  0.0242  0.8285  1.0
  S  S7  2  0.2936  0.0223  0.3274  1.0
]