data_Ti2AlRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   4.49
_cell_angle_alpha   111.43
_cell_angle_beta   111.43
_cell_angle_gamma   34.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AlRh
_chemical_formula_sum   'Ti2 Al1 Rh1'
_cell_volume   62.12
_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  Ti2  1  0.67  0.0  0.02  1.0
  Ti  Ti3  1  0.91  0.0  0.98  1.0
  Al  Al0  1  0.16  0.0  0.21  1.0
  Rh  Rh1  1  0.2  0.0  0.02  1.0

data_Ti2AlRh
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.49
_cell_length_c   5.14
_cell_angle_alpha   111.43
_cell_angle_beta   107.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AlRh
_chemical_formula_sum   'Ti2 Al1 Rh1'
_cell_volume   62.12
_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  Ti0  1  0.0  0.02  0.67  1.0
  Ti  Ti1  1  0.0  0.98  0.91  1.0
  Al  Al2  1  0.0  0.21  0.16  1.0
  Rh  Rh3  1  0.0  0.02  0.2  1.0

Ti Ti Al Rh
Ti Ti Al Rh 0 1 o o - 1 3 + o + 1 2 + o + 2 3 o o o 