data_LiY2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   6.32
_cell_angle_alpha   141.25
_cell_angle_beta   135.93
_cell_angle_gamma   60.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiY2Bi
_chemical_formula_sum   'Li1 Y2 Bi1'
_cell_volume   108.93
_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  Li1  1  0.0  0.0  0.94  1.0
  Y  Y2  1  0.0  0.37  0.44  1.0
  Y  Y3  1  0.0  0.0  0.82  1.0
  Bi  Bi0  1  0.0  0.37  0.23  1.0

data_LiY2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.2
_cell_length_b   4.74
_cell_length_c   6.32
_cell_angle_alpha   112.04
_cell_angle_beta   109.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiY2Bi
_chemical_formula_sum   'Li1 Y2 Bi1'
_cell_volume   108.93
_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  0.06  0.06  0.06  1.0
  Y  Y1  1  0.18  0.18  0.18  1.0
  Y  Y2  1  0.56  0.94  0.94  1.0
  Bi  Bi3  1  0.77  0.15  0.15  1.0

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