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 [P2/m]
_cell_length_a [5.9910]
_cell_length_b [3.4422]
_cell_length_c [10.9059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1113]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Cr5NiS8]
_chemical_formula_sum '[Cr5 Ni1 S8]'
_cell_volume [224.8668]
_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  0.0147  0.0000  0.7312  1
  Cr  Cr1  2  0.4852  0.5000  0.7573  1
  Cr  Cr2  1  0.0000  0.0000  0.0000  1
  Ni  Ni3  1  0.5000  0.5000  0.5000  1
  S  S4  2  0.1551  0.5000  0.1314  1
  S  S5  2  0.1752  0.5000  0.6196  1
  S  S6  2  0.3240  0.0000  0.8756  1
  S  S7  2  0.3451  0.0000  0.3669  1
]