data_LiGaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   4.97
_cell_length_c   4.06
_cell_angle_alpha   90.0
_cell_angle_beta   95.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiGaSe2
_chemical_formula_sum   'Li1 Ga1 Se2'
_cell_volume   79.72
_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  0.41  0.0  0.31  1.0
  Ga  Ga0  1  0.69  0.48  0.53  1.0
  Se  Se2  1  0.39  0.48  0.71  1.0
  Se  Se3  1  0.84  0.0  0.51  1.0

data_LiGaSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.98
_cell_length_b   4.06
_cell_length_c   4.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiGaSe2
_chemical_formula_sum   'Li1 Ga1 Se2'
_cell_volume   79.72
_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  0.59  0.69  0.0  1.0
  Ga  Ga1  1  0.31  0.47  0.52  1.0
  Se  Se2  1  0.16  0.49  0.0  1.0
  Se  Se3  1  0.61  0.29  0.52  1.0

Li Ga Se Se