data_Sc2SiRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   4.47
_cell_angle_alpha   111.61
_cell_angle_beta   111.61
_cell_angle_gamma   32.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2SiRh
_chemical_formula_sum   'Sc2 Si1 Rh1'
_cell_volume   70.76
_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
  Sc  Sc1  1  0.98  0.0  0.0  1.0
  Sc  Sc2  1  0.81  0.0  0.11  1.0
  Si  Si3  1  0.98  0.0  0.17  1.0
  Rh  Rh0  1  0.22  0.0  0.05  1.0

data_Sc2SiRh
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.47
_cell_length_c   5.68
_cell_angle_alpha   111.61
_cell_angle_beta   106.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2SiRh
_chemical_formula_sum   'Sc2 Si1 Rh1'
_cell_volume   70.76
_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
  Sc  Sc0  1  0.0  0.0  0.98  1.0
  Sc  Sc1  1  0.0  0.11  0.81  1.0
  Si  Si2  1  0.0  0.17  0.98  1.0
  Rh  Rh3  1  0.0  0.05  0.22  1.0

Sc Sc Si Rh
Sc Sc Si Rh 0 2 o o o 0 3 + o o 1 2 o o o 