data_Ti2HgAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   142.02
_cell_angle_beta   133.83
_cell_angle_gamma   61.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2HgAs
_chemical_formula_sum   'Ti2 Hg1 As1'
_cell_volume   71.29
_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  0.06  1.0
  Ti  Ti3  1  0.78  0.0  0.49  1.0
  Hg  Hg1  1  0.0  0.14  0.27  1.0
  As  As0  1  0.0  0.0  0.56  1.0

data_Ti2HgAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   4.28
_cell_length_c   5.46
_cell_angle_alpha   113.09
_cell_angle_beta   108.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2HgAs
_chemical_formula_sum   'Ti2 Hg1 As1'
_cell_volume   71.29
_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  0.06  0.06  1.0
  Ti  Ti1  1  0.0  0.49  0.72  1.0
  Hg  Hg2  1  0.86  0.13  0.13  1.0
  As  As3  1  0.0  0.56  0.56  1.0

Ti Ti Hg As