data_LiAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   6.68
_cell_angle_alpha   117.09
_cell_angle_beta   117.09
_cell_angle_gamma   49.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAgSe2
_chemical_formula_sum   'Li1 Ag1 Se2'
_cell_volume   91.29
_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
  Ag  Ag0  1  0.32  0.0  0.89  1.0
  Se  Se2  1  0.54  0.0  0.58  1.0
  Se  Se3  1  0.37  0.0  0.2  1.0

data_LiAgSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   4.55
_cell_length_c   6.13
_cell_angle_alpha   75.73
_cell_angle_beta   71.82
_cell_angle_gamma   65.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAgSe2
_chemical_formula_sum   'Li1 Ag1 Se2'
_cell_volume   91.29
_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
  Ag  Ag1  1  0.0  0.44  0.89  1.0
  Se  Se2  1  0.0  0.18  0.2  1.0
  Se  Se3  1  0.0  0.96  0.58  1.0

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