data_CdGe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   4.54
_cell_length_c   6.69
_cell_angle_alpha   90.0
_cell_angle_beta   100.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGe2As
_chemical_formula_sum   'Cd1 Ge2 As1'
_cell_volume   84.79
_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  0.35  0.27  0.91  1.0
  Ge  Ge2  1  0.55  0.0  0.22  1.0
  Ge  Ge3  1  0.65  0.27  0.61  1.0
  As  As0  1  0.07  0.0  0.11  1.0

data_CdGe2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.54
_cell_length_c   6.69
_cell_angle_alpha   90.0
_cell_angle_beta   100.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGe2As
_chemical_formula_sum   'Cd1 Ge2 As1'
_cell_volume   84.79
_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  0.35  0.27  0.91  1.0
  Ge  Ge1  1  0.55  0.0  0.22  1.0
  Ge  Ge2  1  0.65  0.27  0.61  1.0
  As  As3  1  0.07  0.0  0.11  1.0

Cd Ge Ge As
Cd Ge Ge As 0 3 o o + 0 3 + o + 0 2 - o o 0 2 o o o 0 1 o o + 1 3 o o o 1 2 o o o 2 2 + o o 