data_MgTi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   3.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2Hg
_chemical_formula_sum   'Mg1 Ti2 Hg1'
_cell_volume   75.37
_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  Mg1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.46  0.15  0.5  1.0
  Ti  Ti3  1  0.46  0.85  0.5  1.0
  Hg  Hg0  1  0.91  0.0  0.0  1.0

data_MgTi2Hg
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.2
_cell_length_b   3.01
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   111.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MgTi2Hg
_chemical_formula_sum   'Mg1 Ti2 Hg1'
_cell_volume   75.37
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.46  0.5  0.15  1.0
  Ti  Ti2  1  0.46  0.5  0.85  1.0
  Hg  Hg3  1  0.91  0.0  0.0  1.0

Mg Ti Ti Hg