data_Li2CaBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   46.47
_cell_angle_beta   46.47
_cell_angle_gamma   46.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaBi
_chemical_formula_sum   'Li2 Ca1 Bi1'
_cell_volume   105.17
_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  0.67  1.0
  Li  Li3  1  0.0  0.0  0.18  1.0
  Ca  Ca1  1  0.0  0.0  0.9  1.0
  Bi  Bi0  1  0.0  0.0  0.29  1.0

data_Li2CaBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.24
_cell_length_b   4.76
_cell_length_c   6.03
_cell_angle_alpha   90.0
_cell_angle_beta   117.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2CaBi
_chemical_formula_sum   'Li4 Ca2 Bi2'
_cell_volume   210.35
_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
  Li  Li0  2  0.0  0.0  0.18  1.0
  Li  Li1  2  0.0  0.0  0.67  1.0
  Ca  Ca2  2  0.0  0.0  0.9  1.0
  Bi  Bi3  2  0.0  0.0  0.29  1.0

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