data_LiAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   6.79
_cell_angle_alpha   117.9
_cell_angle_beta   117.9
_cell_angle_gamma   49.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAuSe2
_chemical_formula_sum   'Li1 Au1 Se2'
_cell_volume   91.87
_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  0.0  1.0
  Au  Au0  1  0.25  0.0  0.91  1.0
  Se  Se2  1  0.41  0.0  0.58  1.0
  Se  Se3  1  0.38  0.0  0.24  1.0

data_LiAuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   4.56
_cell_length_c   6.16
_cell_angle_alpha   77.03
_cell_angle_beta   72.01
_cell_angle_gamma   65.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAuSe2
_chemical_formula_sum   'Li1 Au1 Se2'
_cell_volume   91.87
_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  0.0  0.0  0.0  1.0
  Au  Au1  1  0.0  0.34  0.91  1.0
  Se  Se2  1  0.0  0.14  0.24  1.0
  Se  Se3  1  0.0  0.83  0.58  1.0

Li Au Se Se
Li Au Se Se 0 1 o o - 0 3 o o o 1 2 o o o 1 3 o o + 2 3 o o o 