data_[Cu12Br4F20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.7938]
_cell_length_b [7.2259]
_cell_length_c [9.0556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0331]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cu3BrF5]
_chemical_formula_sum '[Cu12 Br4 F20]'
_cell_volume [592.1189]
_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  0.0066  0.5000  0.1695  1
  Cu  Cu1  4  0.0123  0.0000  0.3488  1
  Cu  Cu2  2  0.0000  0.0000  0.0000  1
  Cu  Cu3  2  0.0000  0.5000  0.5000  1
  Br  Br4  4  0.2099  0.0000  0.3002  1
  F  F5  8  0.0054  0.3259  0.3317  1
  F  F6  4  0.0000  0.3280  0.0000  1
  F  F7  4  0.1199  0.0000  0.9034  1
  F  F8  4  0.1430  0.0000  0.6014  1
]