data_MgTiHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   5.86
_cell_angle_alpha   99.05
_cell_angle_beta   99.05
_cell_angle_gamma   38.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiHg2
_chemical_formula_sum   'Mg1 Ti1 Hg2'
_cell_volume   83.71
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.08  0.0  0.89  1.0
  Hg  Hg0  1  0.61  0.0  0.5  1.0
  Hg  Hg1  1  0.54  0.0  0.28  1.0

data_MgTiHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.83
_cell_length_c   5.86
_cell_angle_alpha   99.05
_cell_angle_beta   90.0
_cell_angle_gamma   109.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiHg2
_chemical_formula_sum   'Mg1 Ti1 Hg2'
_cell_volume   83.71
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.92  0.11  1.0
  Hg  Hg2  1  0.0  0.39  0.5  1.0
  Hg  Hg3  1  0.0  0.46  0.72  1.0

Mg Ti Hg Hg
Mg Ti Hg Hg 0 1 o o - 2 3 o o o 