data_[Cu2Ag5Br12]
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 [P-1]
_cell_length_a [8.2073]
_cell_length_b [8.2408]
_cell_length_c [10.4988]
_cell_angle_alpha [68.7032]
_cell_angle_beta [78.7755]
_cell_angle_gamma [64.1322]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cu2Ag5Br12]
_chemical_formula_sum '[Cu2 Ag5 Br12]'
_cell_volume [594.7482]
_cell_formula_units_Z [1]
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  2  0.2554  0.7397  0.0127  1
  Ag  Ag1  2  0.2318  0.4179  0.8481  1
  Ag  Ag2  2  0.3332  0.0399  0.6490  1
  Ag  Ag3  1  0.5000  0.5000  0.5000  1
  Br  Br4  2  0.1727  0.7912  0.7909  1
  Br  Br5  2  0.1968  0.4572  0.5974  1
  Br  Br6  2  0.2473  0.4285  0.0922  1
  Br  Br7  2  0.2729  0.0509  0.9149  1
  Br  Br8  2  0.3311  0.9631  0.4273  1
  Br  Br9  2  0.3373  0.7100  0.2252  1
]