data_TiCdAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.0
_cell_length_b   6.84
_cell_length_c   3.06
_cell_angle_alpha   80.22
_cell_angle_beta   74.3
_cell_angle_gamma   25.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCdAs
_chemical_formula_sum   'Ti1 Cd1 As1'
_cell_volume   59.57
_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  Ti2  1  0.88  0.41  0.56  1.0
  Cd  Cd1  1  0.88  0.41  0.93  1.0
  As  As0  1  0.88  0.41  0.81  1.0

data_TiCdAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.77
_cell_length_b   13.15
_cell_length_c   3.06
_cell_angle_alpha   90.0
_cell_angle_beta   128.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiCdAs
_chemical_formula_sum   'Ti2 Cd2 As2'
_cell_volume   119.14
_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  0.38  0.5  0.44  1.0
  Cd  Cd1  2  0.38  0.5  0.81  1.0
  As  As2  2  0.38  0.5  0.69  1.0

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