data_TcHgOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.92
_cell_angle_alpha   99.86
_cell_angle_beta   99.86
_cell_angle_gamma   33.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcHgOs2
_chemical_formula_sum   'Tc1 Hg1 Os2'
_cell_volume   63.73
_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
  Tc  Tc3  1  0.12  0.0  0.28  1.0
  Hg  Hg0  1  0.67  0.0  0.62  1.0
  Os  Os1  1  0.1  0.0  0.16  1.0
  Os  Os2  1  0.76  0.0  0.19  1.0

data_TcHgOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.87
_cell_length_c   4.92
_cell_angle_alpha   99.86
_cell_angle_beta   90.0
_cell_angle_gamma   106.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcHgOs2
_chemical_formula_sum   'Tc1 Hg1 Os2'
_cell_volume   63.73
_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
  Tc  Tc0  1  0.0  0.88  0.72  1.0
  Hg  Hg1  1  0.0  0.33  0.38  1.0
  Os  Os2  1  0.0  0.24  0.81  1.0
  Os  Os3  1  0.0  0.9  0.84  1.0

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