data_Ta2BePd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81
_cell_length_b   3.98
_cell_length_c   4.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2BePd
_chemical_formula_sum   'Ta2 Be1 Pd1'
_cell_volume   61.49
_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  0.9  0.99  0.0  1.0
  Ta  Ta3  1  0.0  0.99  0.03  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.9  0.0  0.03  1.0

data_Ta2BePd
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.81
_cell_length_b   3.98
_cell_length_c   4.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ta2BePd
_chemical_formula_sum   'Ta2 Be1 Pd1'
_cell_volume   61.49
_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  0.03  1.0
  Ta  Ta1  1  0.9  0.0  0.0  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.9  0.0  0.03  1.0

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