data_Ti2HgB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2HgB
_chemical_formula_sum   'Ti2 Hg1 B1'
_cell_volume   63.41
_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
  Ti  Ti2  1  0.0  0.0  0.99  1.0
  Ti  Ti3  1  0.92  0.0  0.01  1.0
  Hg  Hg1  1  0.92  0.0  0.04  1.0
  B  B0  1  0.0  0.0  0.96  1.0

data_Ti2HgB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2HgB
_chemical_formula_sum   'Ti2 Hg1 B1'
_cell_volume   63.41
_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
  Ti  Ti0  1  0.0  0.0  0.99  1.0
  Ti  Ti1  1  0.92  0.0  0.01  1.0
  Hg  Hg2  1  0.92  0.0  0.04  1.0
  B  B3  1  0.0  0.0  0.96  1.0

Ti Ti Hg B
Ti Ti Hg B 0 3 o o o 1 2 o o o 