data_CuSeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.58
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   105.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSeBr2
_chemical_formula_sum   'Cu1 Se1 Br2'
_cell_volume   109.42
_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  0.63  0.0  0.71  1.0
  Se  Se3  1  0.64  0.29  0.65  1.0
  Br  Br0  1  0.75  0.0  0.75  1.0
  Br  Br1  1  0.57  0.29  0.78  1.0

data_CuSeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.58
_cell_length_b   4.83
_cell_length_c   5.12
_cell_angle_alpha   105.03
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSeBr2
_chemical_formula_sum   'Cu1 Se1 Br2'
_cell_volume   109.42
_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  0.37  0.29  1.0
  Se  Se1  1  0.71  0.36  0.35  1.0
  Br  Br2  1  0.0  0.25  0.25  1.0
  Br  Br3  1  0.71  0.43  0.22  1.0

Cu Se Br Br