data_LaTiPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   7.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTiPd2
_chemical_formula_sum   'La1 Ti1 Pd2'
_cell_volume   79.03
_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
  La  La0  1  0.0  0.0  0.76  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.26  0.0  0.09  1.0
  Pd  Pd2  1  0.26  0.0  0.44  1.0

data_LaTiPd2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   7.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LaTiPd2
_chemical_formula_sum   'La1 Ti1 Pd2'
_cell_volume   79.05
_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
  La  La0  1  0.0  0.0  0.76  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.26  0.0  0.09  1.0
  Pd  Pd3  1  0.26  0.0  0.44  1.0

La Ti Pd Pd
La Ti Pd Pd 0 1 o o + 0 3 o o o 1 2 o o o 2 3 o o o 3 3 o + o 3 3 + o o 