data_LiBi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   4.05
_cell_length_c   7.89
_cell_angle_alpha   90.0
_cell_angle_beta   98.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBi2As
_chemical_formula_sum   'Li1 Bi2 As1'
_cell_volume   103.18
_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  0.92  0.0  0.3  1.0
  Bi  Bi1  1  0.28  0.0  0.52  1.0
  Bi  Bi2  1  0.54  0.02  0.32  1.0
  As  As0  1  0.29  0.02  0.37  1.0

data_LiBi2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.05
_cell_length_c   7.89
_cell_angle_alpha   90.0
_cell_angle_beta   98.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBi2As
_chemical_formula_sum   'Li1 Bi2 As1'
_cell_volume   103.18
_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  0.92  0.0  0.3  1.0
  Bi  Bi1  1  0.28  0.0  0.52  1.0
  Bi  Bi2  1  0.54  0.02  0.32  1.0
  As  As3  1  0.29  0.02  0.37  1.0

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