data_TiBe2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.62
_cell_length_b   3.1
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBe2Hg
_chemical_formula_sum   'Ti1 Be2 Hg1'
_cell_volume   52.93
_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  0.12  1.0
  Be  Be0  1  0.31  0.55  0.33  1.0
  Be  Be1  1  0.0  0.0  0.34  1.0
  Hg  Hg2  1  0.31  0.55  0.97  1.0

data_TiBe2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.62
_cell_length_b   3.1
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBe2Hg
_chemical_formula_sum   'Ti1 Be2 Hg1'
_cell_volume   52.93
_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  0.0  0.12  1.0
  Be  Be1  1  0.0  0.0  0.34  1.0
  Be  Be2  1  0.31  0.55  0.33  1.0
  Hg  Hg3  1  0.31  0.55  0.97  1.0

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