data_TiCrHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   147.97
_cell_angle_beta   127.99
_cell_angle_gamma   62.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCrHg2
_chemical_formula_sum   'Ti1 Cr1 Hg2'
_cell_volume   71.94
_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  Ti3  1  0.0  0.0  0.1  1.0
  Cr  Cr0  1  0.0  0.45  0.19  1.0
  Hg  Hg1  1  0.0  0.0  0.36  1.0
  Hg  Hg2  1  0.54  0.0  0.44  1.0

data_TiCrHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.89
_cell_length_c   5.58
_cell_angle_alpha   116.01
_cell_angle_beta   106.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCrHg2
_chemical_formula_sum   'Ti1 Cr1 Hg2'
_cell_volume   71.94
_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  0.9  0.9  0.9  1.0
  Cr  Cr1  1  0.81  0.26  0.26  1.0
  Hg  Hg2  1  0.1  0.56  0.1  1.0
  Hg  Hg3  1  0.64  0.64  0.64  1.0

Ti Cr Hg Hg