data_TiBeHg2
_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   131.41
_cell_angle_beta   131.41
_cell_angle_gamma   71.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeHg2
_chemical_formula_sum   'Ti1 Be1 Hg2'
_cell_volume   71.79
_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  0.09  0.06  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.09  0.0  0.06  1.0
  Hg  Hg2  1  0.0  0.0  0.12  1.0

data_TiBeHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   5.07
_cell_angle_alpha   114.3
_cell_angle_beta   114.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeHg2
_chemical_formula_sum   'Ti1 Be1 Hg2'
_cell_volume   71.79
_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  0.02  0.09  0.02  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.88  0.0  0.88  1.0
  Hg  Hg3  1  0.94  0.0  0.02  1.0

Ti Be Hg Hg
Ti Be Hg Hg 0 1 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 