data_TiHgOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.87
_cell_angle_alpha   103.13
_cell_angle_beta   103.13
_cell_angle_gamma   34.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHgOs2
_chemical_formula_sum   'Ti1 Hg1 Os2'
_cell_volume   64.87
_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  Ti3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.14  0.0  0.37  1.0
  Os  Os1  1  0.66  0.0  0.69  1.0
  Os  Os2  1  0.61  0.0  0.04  1.0

data_TiHgOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.87
_cell_length_c   4.94
_cell_angle_alpha   103.13
_cell_angle_beta   107.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHgOs2
_chemical_formula_sum   'Ti1 Hg1 Os2'
_cell_volume   64.87
_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  0.0  1.0
  Hg  Hg1  1  0.0  0.37  0.14  1.0
  Os  Os2  1  0.0  0.04  0.61  1.0
  Os  Os3  1  0.0  0.69  0.66  1.0

Ti Hg Os Os