data_Cd2GeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   3.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2GeSe
_chemical_formula_sum   'Cd2 Ge1 Se1'
_cell_volume   88.62
_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  0.44  0.0  0.86  1.0
  Cd  Cd1  1  0.0  0.44  0.86  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.44  0.44  0.0  1.0

data_Cd2GeSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.91
_cell_length_b   6.91
_cell_length_c   3.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cd2GeSe
_chemical_formula_sum   'Cd4 Ge2 Se2'
_cell_volume   177.24
_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  4  0.22  0.22  0.86  1.0
  Ge  Ge1  2  0.0  0.0  0.0  1.0
  Se  Se2  2  0.44  0.0  0.0  1.0

Cd Cd Ge Se
Cd Cd Ge Se 0 2 o o + 0 3 o o + 1 2 o o + 1 3 o o + 