data_Sn3B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   7.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn3B2
_chemical_formula_sum   'Sn3 B2'
_cell_volume   99.62
_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  0.0  1.0
  Sn  Sn3  1  0.94  0.12  0.12  1.0
  Sn  Sn4  1  0.0  0.24  0.55  1.0
  B  B0  1  0.94  0.12  0.05  1.0
  B  B1  1  0.0  0.24  0.62  1.0

data_Sn3B2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   7.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn3B2
_chemical_formula_sum   'Sn3 B2'
_cell_volume   99.62
_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  Sn0  1  -0.0  0.24  0.55  1.0
  Sn  Sn1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.94  0.12  0.12  1.0
  B  B3  1  -0.0  0.24  0.62  1.0
  B  B4  1  0.94  0.12  0.05  1.0

Sn Sn Sn B B
Sn Sn Sn B B 0 3 - o o 1 3 o o o 2 4 o o o 