data_[Ba4Cu4Br20]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.7652]
_cell_length_b [6.7457]
_cell_length_c [11.9734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaCuBr5]
_chemical_formula_sum '[Ba4 Cu4 Br20]'
_cell_volume [896.6012]
_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  0.1496  0.7500  1.0
  Cu  Cu1  4  0.2500  0.2500  0.5000  1.0
  Br  Br2  8  0.1619  0.0405  0.0421  1.0
  Br  Br3  8  0.1677  0.4349  0.6240  1.0
  Br  Br4  4  0.0000  0.3408  0.2500  1.0
]