data_CdSi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   4.81
_cell_angle_alpha   109.89
_cell_angle_beta   109.89
_cell_angle_gamma   28.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdSi2Br
_chemical_formula_sum   'Cd1 Si2 Br1'
_cell_volume   86.33
_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  Cd1  1  0.43  0.0  0.05  1.0
  Si  Si2  1  0.41  0.0  0.21  1.0
  Si  Si3  1  0.32  0.0  0.63  1.0
  Br  Br0  1  0.38  0.0  0.37  1.0

data_CdSi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.81
_cell_length_c   6.35
_cell_angle_alpha   109.89
_cell_angle_beta   104.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdSi2Br
_chemical_formula_sum   'Cd1 Si2 Br1'
_cell_volume   86.33
_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  0.05  0.43  1.0
  Si  Si1  1  0.0  0.21  0.41  1.0
  Si  Si2  1  0.0  0.63  0.32  1.0
  Br  Br3  1  0.0  0.37  0.38  1.0

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