data_GaGe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.14
_cell_length_b   10.14
_cell_length_c   10.14
_cell_angle_alpha   17.12
_cell_angle_beta   17.12
_cell_angle_gamma   17.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaGe2Se
_chemical_formula_sum   'Ga1 Ge2 Se1'
_cell_volume   78.81
_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  0.54  1.0
  Ge  Ge2  1  0.0  0.0  0.43  1.0
  Se  Se3  1  0.0  0.0  0.99  1.0

data_GaGe2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.23
_cell_length_b   3.02
_cell_length_c   10.14
_cell_angle_alpha   90.0
_cell_angle_beta   99.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GaGe2Se
_chemical_formula_sum   'Ga2 Ge4 Se2'
_cell_volume   157.62
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ge  Ge1  2  -0.0  0.0  0.57  1.0
  Ge  Ge2  2  -0.0  0.0  0.46  1.0
  Se  Se3  2  -0.0  0.0  0.01  1.0

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