data_Li2CaBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   3.75
_cell_length_c   7.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaBi
_chemical_formula_sum   'Li2 Ca1 Bi1'
_cell_volume   103.55
_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  0.55  0.0  0.96  1.0
  Li  Li3  1  0.0  0.0  0.49  1.0
  Ca  Ca1  1  0.0  0.0  0.94  1.0
  Bi  Bi0  1  0.55  0.0  0.03  1.0

data_Li2CaBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   3.75
_cell_length_c   7.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaBi
_chemical_formula_sum   'Li2 Ca1 Bi1'
_cell_volume   103.55
_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  0.49  1.0
  Li  Li1  1  0.55  0.0  0.96  1.0
  Ca  Ca2  1  0.0  0.0  0.94  1.0
  Bi  Bi3  1  0.55  0.0  0.03  1.0

Li Li Ca Bi
Li Li Ca Bi 0 3 o o + 0 1 + o + 0 1 + o o 0 1 o o + 0 1 o o o 0 2 + o o 0 2 o o o 1 3 - o o 1 3 - o + 1 3 o o o 1 1 o + o 1 1 + o o 1 2 o o - 1 2 o o o 2 3 - o + 