data_LiCa2Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   41.4
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Rh
_chemical_formula_sum   'Li1 Ca2 Rh1'
_cell_volume   96.13
_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
  Li  Li2  1  0.0  0.0  0.05  1.0
  Ca  Ca0  1  0.0  0.0  0.6  1.0
  Ca  Ca1  1  0.15  0.0  0.57  1.0
  Rh  Rh3  1  0.15  0.0  0.37  1.0

data_LiCa2Rh
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   4.31
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   110.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Rh
_chemical_formula_sum   'Li1 Ca2 Rh1'
_cell_volume   96.13
_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
  Li  Li0  1  0.95  0.0  0.95  1.0
  Ca  Ca1  1  0.4  0.0  0.4  1.0
  Ca  Ca2  1  0.43  0.15  0.43  1.0
  Rh  Rh3  1  0.63  0.15  0.63  1.0

Li Ca Ca Rh
Li Ca Ca Rh 0 3 o o o 1 2 o o o 2 3 o o o 