data_[Ba4Cu4B4Se12]
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
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.1372]
_cell_length_b [6.9365]
_cell_length_c [8.0851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1079]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaCuBSe3]
_chemical_formula_sum '[Ba4 Cu4 B4 Se12]'
_cell_volume [621.3201]
_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  0.1961  0.5000  0.2260  1.0
  Cu  Cu1  4  0.0000  0.3059  0.5000  1.0
  B  B2  4  0.0332  0.0000  0.2465  1.0
  Se  Se3  8  0.0617  0.2446  0.8041  1.0
  Se  Se4  4  0.2066  0.0000  0.3250  1.0
]