data_Ga2GeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   5.0
_cell_angle_alpha   111.89
_cell_angle_beta   111.89
_cell_angle_gamma   28.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2GeSe
_chemical_formula_sum   'Ga2 Ge1 Se1'
_cell_volume   80.8
_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  0.15  0.0  0.1  1.0
  Ga  Ga1  1  0.68  0.0  0.52  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.91  0.0  0.31  1.0

data_Ga2GeSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   5.0
_cell_length_c   6.06
_cell_angle_alpha   111.89
_cell_angle_beta   104.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2GeSe
_chemical_formula_sum   'Ga2 Ge1 Se1'
_cell_volume   80.8
_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  0.1  0.15  1.0
  Ga  Ga1  1  0.0  0.52  0.68  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.31  0.91  1.0

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