data_Ta2AsPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.26
_cell_length_b   9.26
_cell_length_c   9.26
_cell_angle_alpha   18.22
_cell_angle_beta   18.22
_cell_angle_gamma   18.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2AsPd
_chemical_formula_sum   'Ta2 As1 Pd1'
_cell_volume   67.78
_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  0.85  1.0
  Ta  Ta3  1  0.0  0.0  0.46  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.0  0.66  1.0

data_Ta2AsPd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.08
_cell_length_b   2.93
_cell_length_c   9.26
_cell_angle_alpha   90.0
_cell_angle_beta   100.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2AsPd
_chemical_formula_sum   'Ta4 As2 Pd2'
_cell_volume   135.55
_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  0.54  1.0
  Ta  Ta1  2  -0.0  0.0  0.15  1.0
  As  As2  2  0.0  0.0  0.0  1.0
  Pd  Pd3  2  -0.0  0.0  0.34  1.0

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