data_GaGeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   146.38
_cell_angle_beta   139.13
_cell_angle_gamma   53.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaGeSe2
_chemical_formula_sum   'Ga1 Ge1 Se2'
_cell_volume   92.84
_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
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.0  0.0  0.67  1.0
  Se  Se2  1  0.0  0.22  0.86  1.0
  Se  Se3  1  0.84  0.0  0.81  1.0

data_GaGeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   4.44
_cell_length_c   6.37
_cell_angle_alpha   110.43
_cell_angle_beta   106.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaGeSe2
_chemical_formula_sum   'Ga1 Ge1 Se2'
_cell_volume   92.84
_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
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.33  0.33  0.33  1.0
  Se  Se2  1  0.03  0.19  0.03  1.0
  Se  Se3  1  0.14  0.36  0.36  1.0

Ga Ge Se Se
Ga Ge Se Se 0 3 - o - 1 2 o o o 