data_TiCd2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07
_cell_length_b   4.07
_cell_length_c   4.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCd2As
_chemical_formula_sum   'Ti1 Cd2 As1'
_cell_volume   75.44
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.03  0.0  0.28  1.0
  Cd  Cd2  1  0.0  0.03  0.28  1.0
  As  As0  1  0.03  0.03  0.0  1.0

data_TiCd2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   4.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiCd2As
_chemical_formula_sum   'Ti2 Cd4 As2'
_cell_volume   150.88
_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
  Ti  Ti0  2  0.0  0.0  0.0  1.0
  Cd  Cd1  4  0.02  0.02  0.28  1.0
  As  As2  2  0.03  0.0  -0.0  1.0

Ti Cd Cd As
Ti Cd Cd As 0 3 o o o 1 2 o o o 