data_[Ba2Co4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Co  1.8800  1.3500  0.7683
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.9863]
_cell_length_b [3.9992]
_cell_length_c [18.7091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaCo2Se3]
_chemical_formula_sum '[Ba2 Co4 Se6]'
_cell_volume [896.8403]
_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
[
  Ba  Ba0  2  0.0246  0.0000  0.4687  1
  Co  Co1  2  0.2513  0.5000  0.4455  1
  Co  Co2  2  0.3030  0.0000  0.5266  1
  Se  Se3  2  0.2273  0.5000  0.5638  1
  Se  Se4  2  0.3000  0.0000  0.3986  1
  Se  Se5  2  0.4576  0.0000  0.5968  1
]