data_CdSiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   9.35
_cell_angle_alpha   100.6
_cell_angle_beta   100.6
_cell_angle_gamma   59.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdSiBr2
_chemical_formula_sum   'Cd1 Si1 Br2'
_cell_volume   122.93
_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  0.45  0.0  0.57  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.6  0.0  0.58  1.0
  Br  Br1  1  0.3  0.0  0.55  1.0

data_CdSiBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   3.96
_cell_length_c   9.35
_cell_angle_alpha   100.6
_cell_angle_beta   90.0
_cell_angle_gamma   119.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdSiBr2
_chemical_formula_sum   'Cd1 Si1 Br2'
_cell_volume   122.93
_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  0.55  0.43  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.4  0.42  1.0
  Br  Br3  1  0.0  0.7  0.45  1.0

Cd Si Br Br
Cd Si Br Br 0 3 o o o 0 2 o o o 0 1 + o + 0 1 o o + 1 1 o + o 1 1 + - o 1 1 + o o 1 3 - o - 1 3 o o - 1 2 - o - 