data_TaMnPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   133.17
_cell_angle_beta   133.17
_cell_angle_gamma   68.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMnPd2
_chemical_formula_sum   'Ta1 Mn1 Pd2'
_cell_volume   61.5
_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  0.95  0.0  0.03  1.0
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.95  0.03  1.0
  Pd  Pd2  1  0.0  0.0  0.05  1.0

data_TaMnPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   4.9
_cell_angle_alpha   113.41
_cell_angle_beta   113.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMnPd2
_chemical_formula_sum   'Ta1 Mn1 Pd2'
_cell_volume   61.5
_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  0.97  0.0  0.92  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.92  0.95  0.92  1.0
  Pd  Pd3  1  0.95  0.0  0.95  1.0

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