data_Sn2GeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   3.43
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2GeSe
_chemical_formula_sum   'Sn2 Ge1 Se1'
_cell_volume   100.16
_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
  Sn  Sn2  1  0.0  0.0  0.06  1.0
  Sn  Sn3  1  0.41  0.0  0.23  1.0
  Ge  Ge0  1  0.0  0.0  0.91  1.0
  Se  Se1  1  0.41  0.0  0.58  1.0

data_Sn2GeSe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.43
_cell_length_b   3.43
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Sn2GeSe
_chemical_formula_sum   'Sn2 Ge1 Se1'
_cell_volume   100.17
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Sn  Sn0  1  0.0  0.0  0.06  1.0
  Sn  Sn1  1  0.41  0.0  0.23  1.0
  Ge  Ge2  1  0.0  0.0  0.91  1.0
  Se  Se3  1  0.41  0.0  0.58  1.0

Sn Sn Ge Se