data_CdSbAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   9.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdSbAs2
_chemical_formula_sum   'Cd1 Sb1 As2'
_cell_volume   89.59
_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  Cd2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.0  0.0  0.74  1.0
  As  As0  1  0.87  0.0  0.23  1.0
  As  As1  1  0.87  0.0  0.25  1.0

data_CdSbAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   9.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdSbAs2
_chemical_formula_sum   'Cd1 Sb1 As2'
_cell_volume   89.59
_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  0.0  1.0
  Sb  Sb1  1  0.0  0.0  0.74  1.0
  As  As2  1  0.87  0.0  0.23  1.0
  As  As3  1  0.87  0.0  0.25  1.0

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