data_[Cu3Br4F2]
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 [P1]
_cell_length_a [6.1275]
_cell_length_b [6.2305]
_cell_length_c [18.0463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.3459]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cu3(Br2F)2]
_chemical_formula_sum '[Cu3 Br4 F2]'
_cell_volume [688.9448]
_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  1  0.2117  0.0675  0.4892  1
  Cu  Cu1  1  0.7190  0.0592  0.4906  1
  Cu  Cu2  1  0.9786  0.4948  0.5056  1
  Br  Br3  1  0.2302  0.7110  0.5652  1
  Br  Br4  1  0.4638  0.9485  0.3964  1
  Br  Br5  1  0.7077  0.7037  0.5603  1
  Br  Br6  1  0.9655  0.2661  0.3983  1
  F  F7  1  0.4669  0.2119  0.5388  1
  F  F8  1  0.9661  0.1562  0.5556  1
]