data_GaSnSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83
_cell_length_b   6.42
_cell_length_c   3.65
_cell_angle_alpha   80.2
_cell_angle_beta   67.98
_cell_angle_gamma   31.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaSnSe
_chemical_formula_sum   'Ga1 Sn1 Se1'
_cell_volume   74.66
_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  1.0  0.06  0.21  1.0
  Sn  Sn2  1  1.0  0.06  0.01  1.0
  Se  Se1  1  1.0  0.06  0.99  1.0

data_GaSnSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.0
_cell_length_b   12.21
_cell_length_c   3.65
_cell_angle_alpha   90.0
_cell_angle_beta   123.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GaSnSe
_chemical_formula_sum   'Ga2 Sn2 Se2'
_cell_volume   149.33
_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  0.21  0.0  0.21  1.0
  Sn  Sn1  2  0.01  0.0  0.01  1.0
  Se  Se2  2  0.49  0.5  0.99  1.0

Ga Sn Se
Ga Sn Se 0 1 o o o 0 2 o o - 1 2 o o - 