data_CdSeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   5.94
_cell_angle_alpha   99.37
_cell_angle_beta   99.37
_cell_angle_gamma   40.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdSeBr2
_chemical_formula_sum   'Cd1 Se1 Br2'
_cell_volume   126.47
_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
  Cd  Cd2  1  0.81  0.0  0.11  1.0
  Se  Se3  1  0.96  0.0  0.76  1.0
  Br  Br0  1  0.69  0.0  0.08  1.0
  Br  Br1  1  0.22  0.0  0.83  1.0

data_CdSeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   5.8
_cell_length_c   5.94
_cell_angle_alpha   99.37
_cell_angle_beta   90.0
_cell_angle_gamma   110.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdSeBr2
_chemical_formula_sum   'Cd1 Se1 Br2'
_cell_volume   126.47
_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
  Cd  Cd0  1  0.0  0.19  0.89  1.0
  Se  Se1  1  0.0  0.04  0.24  1.0
  Br  Br2  1  0.0  0.31  0.92  1.0
  Br  Br3  1  0.0  0.78  0.17  1.0

Cd Se Br Br