data_[Co4P4S4]
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/c]
_cell_length_a [5.5898]
_cell_length_b [5.4211]
_cell_length_c [5.5579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8608]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoPS]
_chemical_formula_sum '[Co4 P4 S4]'
_cell_volume [163.5153]
_cell_formula_units_Z [4]
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  4  0.2527  0.0050  0.7478  1.0
  P  P1  4  0.3572  0.1198  0.1447  1.0
  S  S2  4  0.1542  0.6219  0.8430  1.0
]