data_TaCd2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   140.47
_cell_angle_beta   140.47
_cell_angle_gamma   57.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCd2Si
_chemical_formula_sum   'Ta1 Cd2 Si1'
_cell_volume   73.24
_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
  Ta  Ta3  1  0.0  0.0  0.98  1.0
  Cd  Cd0  1  0.0  0.92  0.49  1.0
  Cd  Cd1  1  0.92  0.0  0.49  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_TaCd2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.67
_cell_angle_alpha   90.0
_cell_angle_beta   118.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaCd2Si
_chemical_formula_sum   'Ta2 Cd4 Si2'
_cell_volume   146.49
_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
  Ta  Ta0  2  0.0  0.0  0.02  1.0
  Cd  Cd1  4  0.46  0.46  0.43  1.0
  Si  Si2  2  0.0  0.0  0.0  1.0

Ta Cd Cd Si
Ta Cd Cd Si 0 3 o o + 1 2 - + o 