data_LiZr2Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   9.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2Rh
_chemical_formula_sum   'Li1 Zr2 Rh1'
_cell_volume   78.04
_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  0.0  0.0  0.22  1.0
  Zr  Zr2  1  0.0  0.0  0.33  1.0
  Zr  Zr3  1  0.75  0.0  0.94  1.0
  Rh  Rh1  1  0.75  0.0  0.3  1.0

data_LiZr2Rh
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   9.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2Rh
_chemical_formula_sum   'Li1 Zr2 Rh1'
_cell_volume   78.04
_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  0.0  0.0  0.22  1.0
  Zr  Zr1  1  0.0  0.0  0.33  1.0
  Zr  Zr2  1  0.75  0.0  0.94  1.0
  Rh  Rh3  1  0.75  0.0  0.3  1.0

Li Zr Zr Rh
Li Zr Zr Rh 0 3 - o o 0 1 o o o 0 2 o o - 0 2 - o - 1 3 - o o 2 2 + + o 2 2 o + o 2 2 + o o 2 3 o o + 