data_CdGaTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.3
_cell_length_b   8.3
_cell_length_c   8.3
_cell_angle_alpha   28.57
_cell_angle_beta   28.57
_cell_angle_gamma   28.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGaTe2
_chemical_formula_sum   'Cd1 Ga1 Te2'
_cell_volume   115.74
_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  0.0  0.97  1.0
  Ga  Ga1  1  0.0  0.0  0.03  1.0
  Te  Te2  1  0.0  0.0  0.37  1.0
  Te  Te3  1  0.0  0.0  0.33  1.0

data_CdGaTe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.1
_cell_length_b   4.1
_cell_length_c   8.3
_cell_angle_alpha   90.0
_cell_angle_beta   106.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdGaTe2
_chemical_formula_sum   'Cd2 Ga2 Te4'
_cell_volume   231.47
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.03  1.0
  Ga  Ga1  2  0.0  0.0  0.97  1.0
  Te  Te2  2  0.0  0.0  0.63  1.0
  Te  Te3  2  0.0  0.0  0.67  1.0

Cd Ga Te Te
Cd Ga Te Te 0 1 o o + 2 3 o o o 