data_[Cu3Br3F1]
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 [Pm]
_cell_length_a [3.8371]
_cell_length_b [21.1040]
_cell_length_c [5.8227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4091]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Cu3Br3F]
_chemical_formula_sum '[Cu3 Br3 F1]'
_cell_volume [465.1709]
_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  0.2857  0.4190  0.9954  1
  Cu  Cu1  1  0.8075  0.5000  0.7898  1
  Br  Br2  2  0.7994  0.3554  0.9773  1
  Br  Br3  1  0.2224  0.5000  0.5454  1
  F  F4  1  0.5644  0.5000  0.0774  1
]