data_CdAg2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   8.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdAg2As
_chemical_formula_sum   'Cd1 Ag2 As1'
_cell_volume   77.8
_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  Cd3  1  0.09  0.0  0.06  1.0
  Ag  Ag0  1  0.0  0.0  0.59  1.0
  Ag  Ag1  1  0.09  0.0  0.52  1.0
  As  As2  1  0.0  0.0  0.45  1.0

data_CdAg2As
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   8.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CdAg2As
_chemical_formula_sum   'Cd1 Ag2 As1'
_cell_volume   77.83
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.09  0.0  0.06  1.0
  Ag  Ag1  1  0.0  0.0  0.59  1.0
  Ag  Ag2  1  0.09  0.0  0.52  1.0
  As  As3  1  0.0  0.0  0.45  1.0

Cd Ag Ag As
Cd Ag Ag As 0 0 o + o 0 0 + o o 0 3 o o o 1 2 o o o 2 3 o o o 