data_CuAs2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   8.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAs2Br
_chemical_formula_sum   'Cu1 As2 Br1'
_cell_volume   87.57
_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  Cu3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.1  0.0  0.32  1.0
  As  As1  1  0.1  0.0  0.37  1.0
  Br  Br2  1  0.0  0.0  0.35  1.0

data_CuAs2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   8.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAs2Br
_chemical_formula_sum   'Cu1 As2 Br1'
_cell_volume   87.57
_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
  As  As1  1  0.1  0.0  0.32  1.0
  As  As2  1  0.1  0.0  0.37  1.0
  Br  Br3  1  0.0  0.0  0.35  1.0

Cu As As Br
Cu As As Br 0 0 o + o 0 0 + o o 0 3 o o o 0 2 o o o 0 1 o o o 1 3 o o o 1 2 o o o 2 3 o o o 