data_TaCo2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   3.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCo2Pd
_chemical_formula_sum   'Ta1 Co2 Pd1'
_cell_volume   52.13
_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  0.75  0.0  0.0  1.0
  Co  Co0  1  0.38  0.59  0.68  1.0
  Co  Co1  1  0.38  0.41  0.68  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0

data_TaCo2Pd
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.37
_cell_length_b   3.94
_cell_length_c   3.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TaCo2Pd
_chemical_formula_sum   'Ta1 Co2 Pd1'
_cell_volume   52.14
_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  -0.0  0.0  0.75  1.0
  Co  Co1  2  0.68  0.41  0.38  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0

Ta Co Co Pd
Ta Co Co Pd 0 3 + o o 1 2 o o o 