data_HgB2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.45
_cell_length_c   5.86
_cell_angle_alpha   90.46
_cell_angle_beta   90.46
_cell_angle_gamma   52.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgB2Os
_chemical_formula_sum   'Hg1 B2 Os1'
_cell_volume   55.18
_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
  Hg  Hg2  1  0.72  0.0  0.86  1.0
  B  B0  1  0.1  0.0  0.19  1.0
  B  B1  1  0.77  0.0  0.55  1.0
  Os  Os3  1  0.78  0.0  0.2  1.0

data_HgB2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   3.45
_cell_length_c   5.86
_cell_angle_alpha   90.46
_cell_angle_beta   90.0
_cell_angle_gamma   116.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgB2Os
_chemical_formula_sum   'Hg1 B2 Os1'
_cell_volume   55.18
_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
  Hg  Hg0  1  0.0  0.28  0.14  1.0
  B  B1  1  0.0  0.23  0.45  1.0
  B  B2  1  0.0  0.9  0.81  1.0
  Os  Os3  1  0.0  0.22  0.8  1.0

Hg B B Os
Hg B B Os 0 2 o o o 0 3 o o + 1 3 - o o 2 3 o o o 