data_Ti2BeHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.82
_cell_angle_alpha   101.16
_cell_angle_beta   101.16
_cell_angle_gamma   34.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BeHg
_chemical_formula_sum   'Ti2 Be1 Hg1'
_cell_volume   65.68
_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  0.68  0.0  0.66  1.0
  Ti  Ti3  1  0.86  0.0  0.06  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.27  0.0  0.36  1.0

data_Ti2BeHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.82
_cell_length_c   4.98
_cell_angle_alpha   101.16
_cell_angle_beta   107.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BeHg
_chemical_formula_sum   'Ti2 Be1 Hg1'
_cell_volume   65.68
_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  0.86  1.0
  Ti  Ti1  1  0.0  0.66  0.68  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.36  0.27  1.0

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