data_TaCo2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   129.77
_cell_angle_beta   129.77
_cell_angle_gamma   73.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCo2Pd
_chemical_formula_sum   'Ta1 Co2 Pd1'
_cell_volume   53.65
_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  0.63  1.0
  Co  Co0  1  0.0  0.92  0.81  1.0
  Co  Co1  1  0.92  0.0  0.81  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0

data_TaCo2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   4.53
_cell_angle_alpha   90.0
_cell_angle_beta   126.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaCo2Pd
_chemical_formula_sum   'Ta2 Co4 Pd2'
_cell_volume   107.29
_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  0.63  1.0
  Co  Co1  4  0.04  0.04  0.89  1.0
  Pd  Pd2  2  0.0  0.0  0.0  1.0

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