data_Cu3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   3.34
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   95.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3Br
_chemical_formula_sum   'Cu3 Br1'
_cell_volume   65.28
_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  0.52  0.67  0.18  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.11  0.67  0.98  1.0
  Br  Br0  1  0.31  0.0  0.08  1.0

data_Cu3Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   3.34
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   95.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3Br
_chemical_formula_sum   'Cu3 Br1'
_cell_volume   65.28
_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  0.11  0.67  0.98  1.0
  Cu  Cu2  1  0.52  0.67  0.18  1.0
  Br  Br3  1  0.31  0.0  0.08  1.0

Cu Cu Cu Br