data_Cu3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   5.58
_cell_angle_alpha   94.45
_cell_angle_beta   94.45
_cell_angle_gamma   49.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3Br
_chemical_formula_sum   'Cu3 Br1'
_cell_volume   69.05
_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  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.17  0.0  0.94  1.0
  Cu  Cu3  1  0.71  0.0  0.62  1.0
  Br  Br0  1  0.44  0.0  0.78  1.0

data_Cu3Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   4.05
_cell_length_c   5.58
_cell_angle_alpha   94.45
_cell_angle_beta   90.0
_cell_angle_gamma   114.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3Br
_chemical_formula_sum   'Cu3 Br1'
_cell_volume   69.05
_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  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.29  0.38  1.0
  Cu  Cu2  1  0.0  0.83  0.06  1.0
  Br  Br3  1  0.0  0.56  0.22  1.0

Cu Cu Cu Br