data_Sn2BSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   118.99
_cell_angle_beta   118.99
_cell_angle_gamma   91.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2BSe
_chemical_formula_sum   'Sn2 B1 Se1'
_cell_volume   83.7
_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  0.48  0.7  1.0
  Sn  Sn3  1  0.48  0.0  0.7  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.0  0.0  0.4  1.0

data_Sn2BSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.8
_cell_length_b   7.02
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   134.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sn2BSe
_chemical_formula_sum   'Sn4 B2 Se2'
_cell_volume   167.4
_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  4  0.04  0.26  0.3  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  Se  Se2  2  0.1  0.5  0.6  1.0

Sn Sn B Se
Sn Sn B Se 0 2 o + + 0 3 o o o 1 3 o o o 1 2 + o + 2 3 o o o 