data_[Ba4Cu4Ag4Br20]
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
  Ag  1.9300  1.6000  1.0867
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.7276]
_cell_length_b [13.1809]
_cell_length_c [9.7531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaCuAgBr5]
_chemical_formula_sum '[Ba4 Cu4 Ag4 Br20]'
_cell_volume [1039.1966]
_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  0.3262  0.2500  1.0
  Cu  Cu1  4  0.0000  0.3431  0.7500  1.0
  Ag  Ag2  4  0.0000  0.0000  0.0000  1.0
  Br  Br3  8  0.0910  0.2294  0.5975  1.0
  Br  Br4  8  0.1719  0.4611  0.9359  1.0
  Br  Br5  4  0.0000  0.0770  0.2500  1.0
]