data_Cd2GeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.01
_cell_length_b   11.01
_cell_length_c   11.01
_cell_angle_alpha   15.69
_cell_angle_beta   15.69
_cell_angle_gamma   15.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2GeAs
_chemical_formula_sum   'Cd2 Ge1 As1'
_cell_volume   85.01
_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  0.0  0.0  0.44  1.0
  Cd  Cd2  1  0.0  0.0  0.17  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.31  1.0

data_Cd2GeAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.2
_cell_length_b   3.0
_cell_length_c   11.01
_cell_angle_alpha   90.0
_cell_angle_beta   99.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cd2GeAs
_chemical_formula_sum   'Cd4 Ge2 As2'
_cell_volume   170.03
_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  0.83  1.0
  Cd  Cd1  2  0.0  0.0  0.56  1.0
  Ge  Ge2  2  0.0  0.0  0.0  1.0
  As  As3  2  0.0  0.0  0.69  1.0

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