data_[Cu1Br7]
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
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [7.5417]
_cell_length_b [19.0230]
_cell_length_c [7.5501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8221]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [CuBr7]
_chemical_formula_sum '[Cu1 Br7]'
_cell_volume [1051.8119]
_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  0.5000  0.4859  0.0000  1
  Br  Br1  2  0.2336  0.4764  0.7436  1
  Br  Br2  2  0.2731  0.5256  0.4384  1
  Br  Br3  2  0.3095  0.5738  0.1384  1
  Br  Br4  1  0.5000  0.3624  0.0000  1
]