data_[Ba4Cd4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cd  1.6900  1.5500  1.0900
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1781]
_cell_length_b [8.0861]
_cell_length_c [8.3695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8248]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaCdSe2]
_chemical_formula_sum '[Ba4 Cd4 Se8]'
_cell_volume [548.3115]
_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  0.1514  0.5597  0.7724  1
  Cd  Cd1  4  0.3981  0.1848  0.6106  1
  Se  Se2  4  0.0892  0.2440  0.0147  1
  Se  Se3  4  0.4243  0.6586  0.1443  1
]