data_HgB2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   7.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   125.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgB2Os
_chemical_formula_sum   'Hg1 B2 Os1'
_cell_volume   55.68
_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  0.0  0.0  0.67  1.0
  B  B0  1  0.4  0.0  0.58  1.0
  B  B1  1  0.4  0.0  0.77  1.0
  Os  Os3  1  0.0  0.0  0.0  1.0

data_HgB2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   3.05
_cell_length_c   7.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgB2Os
_chemical_formula_sum   'Hg1 B2 Os1'
_cell_volume   55.68
_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  0.0  0.67  1.0
  B  B1  1  0.0  0.4  0.58  1.0
  B  B2  1  0.0  0.4  0.77  1.0
  Os  Os3  1  0.0  0.0  0.0  1.0

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