data_Sn2AsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.21
_cell_length_b   8.21
_cell_length_c   8.21
_cell_angle_alpha   28.57
_cell_angle_beta   28.57
_cell_angle_gamma   28.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2AsSe
_chemical_formula_sum   'Sn2 As1 Se1'
_cell_volume   112.07
_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  0.42  1.0
  Sn  Sn3  1  0.0  0.0  0.02  1.0
  As  As0  1  0.0  0.0  0.45  1.0
  Se  Se1  1  0.0  0.0  0.16  1.0

data_Sn2AsSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.02
_cell_length_b   4.05
_cell_length_c   8.21
_cell_angle_alpha   90.0
_cell_angle_beta   106.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sn2AsSe
_chemical_formula_sum   'Sn4 As2 Se2'
_cell_volume   224.14
_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
  Sn  Sn0  2  0.0  0.0  0.58  1.0
  Sn  Sn1  2  0.0  0.0  0.98  1.0
  As  As2  2  0.0  0.0  0.55  1.0
  Se  Se3  2  0.0  0.0  0.84  1.0

Sn Sn As Se
Sn Sn As Se 0 2 o o o 1 3 o o o 