data_TaCd2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   4.02
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   98.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCd2Ni
_chemical_formula_sum   'Ta1 Cd2 Ni1'
_cell_volume   71.38
_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  0.55  0.01  0.43  1.0
  Cd  Cd0  1  0.11  0.0  0.17  1.0
  Cd  Cd1  1  0.51  0.01  0.62  1.0
  Ni  Ni2  1  0.08  0.0  0.37  1.0

data_TaCd2Ni
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.85
_cell_length_b   4.02
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   98.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TaCd2Ni
_chemical_formula_sum   'Ta1 Cd2 Ni1'
_cell_volume   71.38
_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
  Ta  Ta0  1  0.55  0.0  0.43  1.0
  Cd  Cd1  1  0.11  0.0  0.17  1.0
  Cd  Cd2  1  0.51  0.0  0.62  1.0
  Ni  Ni3  1  0.08  0.0  0.37  1.0

Ta Cd Cd Ni
Ta Cd Cd Ni 0 3 o o o 0 2 o o o 1 3 o o o 