data_LiCaBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59
_cell_length_b   4.47
_cell_length_c   7.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaBi2
_chemical_formula_sum   'Li1 Ca1 Bi2'
_cell_volume   112.53
_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  Li3  1  0.0  0.0  0.0  1.0
  Ca  Ca2  1  0.0  0.0  0.51  1.0
  Bi  Bi0  1  0.79  0.24  0.69  1.0
  Bi  Bi1  1  0.79  0.24  0.32  1.0

data_LiCaBi2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.59
_cell_length_b   7.01
_cell_length_c   4.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiCaBi2
_chemical_formula_sum   'Li1 Ca1 Bi2'
_cell_volume   112.53
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  1.0
  Ca  Ca1  1  0.0  0.5  0.0  1.0
  Bi  Bi2  2  0.79  0.31  0.24  1.0

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