data_CdSbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.01
_cell_angle_alpha   99.9
_cell_angle_beta   99.9
_cell_angle_gamma   34.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdSbBr2
_chemical_formula_sum   'Cd1 Sb1 Br2'
_cell_volume   124.68
_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  0.42  0.0  0.5  1.0
  Sb  Sb3  1  0.21  0.0  0.24  1.0
  Br  Br0  1  0.13  0.0  0.89  1.0
  Br  Br1  1  0.12  0.0  0.13  1.0

data_CdSbBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   6.01
_cell_length_c   6.13
_cell_angle_alpha   99.9
_cell_angle_beta   107.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdSbBr2
_chemical_formula_sum   'Cd1 Sb1 Br2'
_cell_volume   124.68
_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  0.5  0.42  1.0
  Sb  Sb1  1  0.0  0.24  0.21  1.0
  Br  Br2  1  0.0  0.13  0.12  1.0
  Br  Br3  1  0.0  0.89  0.13  1.0

Cd Sb Br Br
Cd Sb Br Br 0 1 o o o 1 3 o o o 2 3 o o + 