data_Ti2MnHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.92
_cell_length_b   8.92
_cell_length_c   8.92
_cell_angle_alpha   19.21
_cell_angle_beta   19.21
_cell_angle_gamma   19.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2MnHg
_chemical_formula_sum   'Ti2 Mn1 Hg1'
_cell_volume   67.06
_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  0.01  1.0
  Ti  Ti3  1  0.0  0.0  0.56  1.0
  Mn  Mn1  1  0.0  0.0  0.79  1.0
  Hg  Hg0  1  0.0  0.0  0.27  1.0

data_Ti2MnHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.15
_cell_length_b   2.97
_cell_length_c   8.92
_cell_angle_alpha   90.0
_cell_angle_beta   101.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2MnHg
_chemical_formula_sum   'Ti4 Mn2 Hg2'
_cell_volume   134.12
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  -0.0  0.0  0.99  1.0
  Ti  Ti1  2  -0.0  0.0  0.44  1.0
  Mn  Mn2  2  -0.0  0.0  0.21  1.0
  Hg  Hg3  2  -0.0  0.0  0.73  1.0

Ti Ti Mn Hg
Ti Ti Mn Hg 0 2 o o - 0 3 o o o 1 2 o o o 1 3 o o o 3 3 o + - 3 3 + - o 3 3 + o - 