data_TiCdCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   2.83
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCdCo2
_chemical_formula_sum   'Ti1 Cd1 Co2'
_cell_volume   58.42
_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  1.0  1.0
  Cd  Cd0  1  0.98  0.0  0.64  1.0
  Co  Co1  1  0.0  0.0  0.99  1.0
  Co  Co2  1  0.98  0.0  0.67  1.0

data_TiCdCo2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.83
_cell_length_b   2.83
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TiCdCo2
_chemical_formula_sum   'Ti1 Cd1 Co2'
_cell_volume   58.43
_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
  Ti  Ti0  1  0.0  0.0  1.0  1.0
  Cd  Cd1  1  0.98  0.0  0.64  1.0
  Co  Co2  1  0.0  0.0  0.99  1.0
  Co  Co3  1  0.98  0.0  0.67  1.0

Ti Cd Co Co
Ti Cd Co Co 0 2 o o o 1 3 o o o 