data_[Co4P2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Co  1.8800  1.3500  0.7683
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.4312]
_cell_length_b [5.4637]
_cell_length_c [5.4843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3411]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Co2PS3]
_chemical_formula_sum '[Co4 P2 S6]'
_cell_volume [162.7420]
_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
[
  Co  Co0  2  0.0009  0.0027  0.2455  1.0
  Co  Co1  2  0.4964  0.4990  0.2485  1.0
  P  P2  2  0.1124  0.3847  0.1330  1.0
  S  S3  2  0.1115  0.1134  0.6374  1.0
  S  S4  2  0.3827  0.8867  0.1364  1.0
  S  S5  2  0.3830  0.6135  0.6378  1.0
]