data_Ti2SiRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   131.64
_cell_angle_beta   131.64
_cell_angle_gamma   70.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2SiRh
_chemical_formula_sum   'Ti2 Si1 Rh1'
_cell_volume   58.9
_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  0.95  0.0  0.94  1.0
  Ti  Ti3  1  0.0  0.95  0.94  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Rh  Rh0  1  0.0  0.0  0.88  1.0

data_Ti2SiRh
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   4.76
_cell_angle_alpha   90.0
_cell_angle_beta   125.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2SiRh
_chemical_formula_sum   'Ti4 Si2 Rh2'
_cell_volume   117.8
_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  4  0.04  0.03  0.01  1.0
  Si  Si1  2  0.0  0.0  0.0  1.0
  Rh  Rh2  2  0.12  0.0  0.12  1.0

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