data_Cu2AsBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   3.32
_cell_length_c   6.51
_cell_angle_alpha   90.0
_cell_angle_beta   94.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2AsBr
_chemical_formula_sum   'Cu2 As1 Br1'
_cell_volume   71.89
_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  Cu2  1  0.11  0.66  0.23  1.0
  Cu  Cu3  1  0.72  0.66  0.26  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.42  0.0  0.24  1.0

data_Cu2AsBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   3.34
_cell_length_c   6.51
_cell_angle_alpha   94.46
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2AsBr
_chemical_formula_sum   'Cu2 As1 Br1'
_cell_volume   71.89
_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  0.34  0.28  0.74  1.0
  Cu  Cu1  1  0.34  0.89  0.77  1.0
  As  As2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.58  0.76  1.0

Cu Cu As Br