data_TiRe2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.61
_cell_length_b   9.61
_cell_length_c   9.61
_cell_angle_alpha   16.4
_cell_angle_beta   16.4
_cell_angle_gamma   16.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRe2Pd
_chemical_formula_sum   'Ti1 Re2 Pd1'
_cell_volume   61.56
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.0  0.0  0.06  1.0
  Re  Re2  1  0.0  0.0  0.36  1.0
  Pd  Pd0  1  0.0  0.0  0.21  1.0

data_TiRe2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.74
_cell_length_b   2.74
_cell_length_c   9.61
_cell_angle_alpha   90.0
_cell_angle_beta   99.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiRe2Pd
_chemical_formula_sum   'Ti2 Re4 Pd2'
_cell_volume   123.12
_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
  Ti  Ti0  2  0.0  0.0  0.0  1.0
  Re  Re1  2  0.0  0.0  0.64  1.0
  Re  Re2  2  0.0  0.0  0.94  1.0
  Pd  Pd3  2  0.0  0.0  0.79  1.0

Ti Re Re Pd
Ti Re Re Pd 0 1 o o o 1 3 o o o 2 3 o o o 