data_KTi2Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.32
_cell_length_b   10.32
_cell_length_c   10.32
_cell_angle_alpha   16.99
_cell_angle_beta   16.99
_cell_angle_gamma   16.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2Rh
_chemical_formula_sum   'K1 Ti2 Rh1'
_cell_volume   81.87
_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
  K  K0  1  0.0  0.0  0.99  1.0
  Ti  Ti2  1  0.0  0.0  0.21  1.0
  Ti  Ti3  1  0.0  0.0  0.17  1.0
  Rh  Rh1  1  0.0  0.0  0.39  1.0

data_KTi2Rh
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.28
_cell_length_b   3.05
_cell_length_c   10.32
_cell_angle_alpha   90.0
_cell_angle_beta   99.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KTi2Rh
_chemical_formula_sum   'K2 Ti4 Rh2'
_cell_volume   163.75
_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
  K  K0  2  0.0  0.0  0.01  1.0
  Ti  Ti1  2  -0.0  0.0  0.79  1.0
  Ti  Ti2  2  -0.0  0.0  0.83  1.0
  Rh  Rh3  2  -0.0  0.0  0.61  1.0

K Ti Ti Rh
K Ti Ti Rh 0 2 o o + 1 2 o o o 1 3 o o o 