data_[Cu8Ag4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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/m]
_cell_length_a [21.8403]
_cell_length_b [4.1534]
_cell_length_c [6.9461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7226]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cu2AgBr3]
_chemical_formula_sum '[Cu8 Ag4 Br12]'
_cell_volume [612.1087]
_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
[
  Cu  Cu0  4  0.0441  0.0000  0.1564  1.0
  Cu  Cu1  4  0.1976  0.5000  0.3309  1.0
  Ag  Ag2  4  0.1516  0.5000  0.9252  1.0
  Br  Br3  4  0.0698  0.0000  0.8230  1.0
  Br  Br4  4  0.0887  0.5000  0.3323  1.0
  Br  Br5  4  0.2496  0.0000  0.2609  1.0
]