data_KCa2Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   8.1
_cell_angle_alpha   108.7
_cell_angle_beta   108.7
_cell_angle_gamma   45.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Rh
_chemical_formula_sum   'K1 Ca2 Rh1'
_cell_volume   147.13
_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  K2  1  0.85  0.0  0.49  1.0
  Ca  Ca0  1  0.2  0.0  0.97  1.0
  Ca  Ca1  1  0.18  0.0  0.39  1.0
  Rh  Rh3  1  1.0  0.0  0.55  1.0

data_KCa2Rh
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.02
_cell_length_b   5.22
_cell_length_c   8.1
_cell_angle_alpha   108.7
_cell_angle_beta   90.0
_cell_angle_gamma   112.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Rh
_chemical_formula_sum   'K1 Ca2 Rh1'
_cell_volume   147.13
_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  0.15  0.51  1.0
  Ca  Ca1  1  0.0  0.8  0.03  1.0
  Ca  Ca2  1  0.0  0.82  0.61  1.0
  Rh  Rh3  1  0.0  0.0  0.45  1.0

K Ca Ca Rh
K Ca Ca Rh 0 3 o o o 0 1 + o o 0 2 + o o 1 3 - o o 1 2 o o + 1 1 + - o 2 3 - o o 