data_[Fe2Co2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Co  1.8800  1.3500  0.7683
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4420]
_cell_length_b [5.4633]
_cell_length_c [5.4621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeCoS4]
_chemical_formula_sum '[Fe2 Co2 S8]'
_cell_volume [162.3923]
_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
[
  Fe  Fe0  2  0.0000  0.0000  0.0000  1.0
  Co  Co1  2  0.5000  0.0000  0.5000  1.0
  S  S2  4  0.1126  0.6183  0.8813  1.0
  S  S3  4  0.3814  0.1130  0.8883  1.0
]