data_AlCd2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   5.6
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   95.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCd2As
_chemical_formula_sum   'Al1 Cd2 As1'
_cell_volume   84.69
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cd  Cd2  1  0.78  0.8  0.86  1.0
  Cd  Cd3  1  0.68  0.8  0.26  1.0
  As  As1  1  0.23  0.0  0.56  1.0

data_AlCd2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   5.14
_cell_length_c   5.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCd2As
_chemical_formula_sum   'Al1 Cd2 As1'
_cell_volume   84.69
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.22  0.14  0.2  1.0
  Cd  Cd2  1  0.32  0.74  0.2  1.0
  As  As3  1  0.77  0.44  0.0  1.0

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