data_MgTi2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   2.8
_cell_angle_alpha   100.87
_cell_angle_beta   100.87
_cell_angle_gamma   122.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2Pd
_chemical_formula_sum   'Mg1 Ti2 Pd1'
_cell_volume   66.83
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.79  0.57  0.29  1.0
  Ti  Ti3  1  0.79  0.43  0.29  1.0
  Pd  Pd1  1  0.67  0.0  0.0  1.0

data_MgTi2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   4.96
_cell_length_c   5.54
_cell_angle_alpha   114.3
_cell_angle_beta   100.87
_cell_angle_gamma   98.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2Pd
_chemical_formula_sum   'Mg1 Ti2 Pd1'
_cell_volume   66.83
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.72  0.43  0.21  1.0
  Ti  Ti2  1  0.86  0.57  0.36  1.0
  Pd  Pd3  1  0.0  0.0  0.67  1.0

Mg Ti Ti Pd
Mg Ti Ti Pd 0 3 - o o 1 2 o o o 2 3 o o o 