data_CdGe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   10.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGe2Se
_chemical_formula_sum   'Cd1 Ge2 Se1'
_cell_volume   83.36
_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  0.17  1.0
  Ge  Ge1  1  0.67  0.0  0.78  1.0
  Ge  Ge2  1  0.67  0.0  0.55  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_CdGe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   10.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGe2Se
_chemical_formula_sum   'Cd1 Ge2 Se1'
_cell_volume   83.36
_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  0.17  1.0
  Ge  Ge1  1  0.67  0.0  0.55  1.0
  Ge  Ge2  1  0.67  0.0  0.78  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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