data_LiYBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.48
_cell_length_b   5.58
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYBi2
_chemical_formula_sum   'Li1 Y1 Bi2'
_cell_volume   108.15
_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  0.07  0.0  0.46  1.0
  Y  Y3  1  0.19  0.79  0.73  1.0
  Bi  Bi0  1  0.45  0.0  0.66  1.0
  Bi  Bi1  1  0.43  0.79  0.51  1.0

data_LiYBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   5.57
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYBi2
_chemical_formula_sum   'Li1 Y1 Bi2'
_cell_volume   108.15
_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  0.93  0.54  0.0  1.0
  Y  Y1  1  0.81  0.27  0.21  1.0
  Bi  Bi2  1  0.55  0.34  0.0  1.0
  Bi  Bi3  1  0.57  0.49  0.21  1.0

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