data_Ti2HgP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91
_cell_length_b   6.91
_cell_length_c   3.4
_cell_angle_alpha   103.56
_cell_angle_beta   103.56
_cell_angle_gamma   27.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2HgP
_chemical_formula_sum   'Ti2 Hg1 P1'
_cell_volume   73.86
_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  0.61  0.0  0.1  1.0
  Ti  Ti3  1  0.7  0.0  0.73  1.0
  Hg  Hg0  1  0.98  0.0  0.9  1.0
  P  P1  1  0.2  0.0  0.52  1.0

data_Ti2HgP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   3.4
_cell_length_c   6.91
_cell_angle_alpha   103.56
_cell_angle_beta   103.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2HgP
_chemical_formula_sum   'Ti2 Hg1 P1'
_cell_volume   73.86
_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  0.1  0.61  1.0
  Ti  Ti1  1  0.0  0.73  0.7  1.0
  Hg  Hg2  1  0.0  0.9  0.98  1.0
  P  P3  1  0.0  0.52  0.2  1.0

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