data_[Ba4Fe4Co4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [Cmcm]
_cell_length_a [3.8133]
_cell_length_b [13.3853]
_cell_length_c [9.1831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaFeCoS3]
_chemical_formula_sum '[Ba4 Fe4 Co4 S12]'
_cell_volume [468.7294]
_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
[
  Ba  Ba0  4  0.0000  0.2528  0.7500  1
  Fe  Fe1  4  0.0000  0.0000  0.0000  1
  Co  Co2  4  0.0000  0.4724  0.2500  1
  S  S3  8  0.0000  0.3792  0.0515  1
  S  S4  4  0.0000  0.0557  0.2500  1
]