data_CuRe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   6.54
_cell_angle_alpha   103.5
_cell_angle_beta   103.5
_cell_angle_gamma   45.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRe2Br
_chemical_formula_sum   'Cu1 Re2 Br1'
_cell_volume   78.33
_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  Cu1  1  0.25  0.0  0.26  1.0
  Re  Re2  1  0.76  0.0  0.21  1.0
  Re  Re3  1  0.36  0.0  0.24  1.0
  Br  Br0  1  0.7  0.0  0.09  1.0

data_CuRe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.17
_cell_length_c   6.54
_cell_angle_alpha   103.5
_cell_angle_beta   90.0
_cell_angle_gamma   112.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRe2Br
_chemical_formula_sum   'Cu1 Re2 Br1'
_cell_volume   78.33
_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
  Re  Re0  1  0.0  0.24  0.79  1.0
  Re  Re1  1  0.0  0.64  0.76  1.0
  Cu  Cu2  1  0.0  0.75  0.74  1.0
  Br  Br3  1  0.0  0.3  0.91  1.0

Cu Re Re Br