data_[Ba4Cu8Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.6490]
_cell_length_b [4.2428]
_cell_length_c [10.8965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba(CuSe)2]
_chemical_formula_sum '[Ba4 Cu8 Se8]'
_cell_volume [446.0911]
_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  0.2424  0.2500  0.1771  1.0
  Cu  Cu1  4  0.0566  0.2500  0.8880  1.0
  Cu  Cu2  4  0.0782  0.2500  0.4572  1.0
  Se  Se3  4  0.0224  0.7500  0.3304  1.0
  Se  Se4  4  0.1591  0.7500  0.9613  1.0
]