data_Sn2HgB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   5.01
_cell_angle_alpha   109.26
_cell_angle_beta   109.26
_cell_angle_gamma   35.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2HgB
_chemical_formula_sum   'Sn2 Hg1 B1'
_cell_volume   99.21
_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  0.14  0.0  0.43  1.0
  Sn  Sn3  1  0.42  0.0  0.34  1.0
  Hg  Hg1  1  0.47  0.0  0.44  1.0
  B  B0  1  0.21  0.0  0.84  1.0

data_Sn2HgB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   5.01
_cell_length_c   6.05
_cell_angle_alpha   109.26
_cell_angle_beta   107.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2HgB
_chemical_formula_sum   'Sn2 Hg1 B1'
_cell_volume   99.21
_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  0.34  0.42  1.0
  Sn  Sn1  1  0.0  0.43  0.14  1.0
  Hg  Hg2  1  0.0  0.44  0.47  1.0
  B  B3  1  0.0  0.84  0.21  1.0

Sn Sn Hg B
Sn Sn Hg B 0 2 o o o 0 1 o o o 0 3 o o o 1 2 o o o 