data_LiGe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13
_cell_length_b   4.13
_cell_length_c   6.89
_cell_angle_alpha   93.07
_cell_angle_beta   93.07
_cell_angle_gamma   46.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiGe2Se
_chemical_formula_sum   'Li1 Ge2 Se1'
_cell_volume   85.64
_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  0.84  0.0  0.68  1.0
  Ge  Ge0  1  0.89  0.0  0.3  1.0
  Ge  Ge1  1  0.54  0.0  0.58  1.0
  Se  Se3  1  0.07  0.0  0.77  1.0

data_LiGe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   4.13
_cell_length_c   6.89
_cell_angle_alpha   93.07
_cell_angle_beta   90.0
_cell_angle_gamma   113.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiGe2Se
_chemical_formula_sum   'Li1 Ge2 Se1'
_cell_volume   85.64
_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  0.16  0.32  1.0
  Ge  Ge1  1  0.0  0.11  0.7  1.0
  Ge  Ge2  1  0.0  0.46  0.42  1.0
  Se  Se3  1  0.0  0.93  0.23  1.0

Li Ge Ge Se
Li Ge Ge Se 0 3 + o o 0 1 o o o 0 2 o o o 1 2 o o o 