data_Ta2CrPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   134.55
_cell_angle_beta   134.55
_cell_angle_gamma   66.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2CrPd
_chemical_formula_sum   'Ta2 Cr1 Pd1'
_cell_volume   63.83
_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  Ta2  1  0.0  0.0  0.22  1.0
  Ta  Ta3  1  0.0  0.95  0.11  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.95  0.0  0.11  1.0

data_Ta2CrPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   5.04
_cell_angle_alpha   112.73
_cell_angle_beta   112.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2CrPd
_chemical_formula_sum   'Ta2 Cr1 Pd1'
_cell_volume   63.83
_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  Ta0  1  0.16  0.11  0.16  1.0
  Ta  Ta1  1  0.22  0.22  0.22  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.11  0.16  0.16  1.0

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