data_Ti2CrHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   141.68
_cell_angle_beta   125.52
_cell_angle_gamma   68.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CrHg
_chemical_formula_sum   'Ti2 Cr1 Hg1'
_cell_volume   64.69
_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  0.66  0.0  0.81  1.0
  Ti  Ti3  1  0.0  0.32  0.38  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.19  1.0

data_Ti2CrHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.64
_cell_length_c   5.07
_cell_angle_alpha   117.24
_cell_angle_beta   109.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CrHg
_chemical_formula_sum   'Ti2 Cr1 Hg1'
_cell_volume   64.69
_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  0.81  0.15  1.0
  Ti  Ti1  1  0.68  0.06  0.06  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.19  0.19  1.0

Ti Ti Cr Hg