data_ScRhCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   141.03
_cell_angle_beta   141.03
_cell_angle_gamma   56.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRhCl2
_chemical_formula_sum   'Sc1 Rh1 Cl2'
_cell_volume   68.68
_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  Sc3  1  0.0  0.0  0.93  1.0
  Rh  Rh2  1  0.87  0.0  0.47  1.0
  Cl  Cl0  1  0.0  0.87  0.47  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_ScRhCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   5.59
_cell_angle_alpha   109.48
_cell_angle_beta   109.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRhCl2
_chemical_formula_sum   'Sc1 Rh1 Cl2'
_cell_volume   68.68
_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  0.93  0.93  0.93  1.0
  Rh  Rh1  1  0.47  0.6  0.6  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.6  0.47  0.6  1.0

Sc Rh Cl Cl
Sc Rh Cl Cl 0 3 o o + 1 2 + - o 