data_BeTlHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   3.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTlHg2
_chemical_formula_sum   'Be1 Tl1 Hg2'
_cell_volume   90.69
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.76  0.0  0.0  1.0
  Hg  Hg1  1  0.38  0.14  0.91  1.0
  Hg  Hg2  1  0.38  0.86  0.91  1.0

data_BeTlHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   114.33
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTlHg2
_chemical_formula_sum   'Be1 Tl1 Hg2'
_cell_volume   90.69
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  -0.0  0.76  0.0  1.0
  Hg  Hg2  1  0.91  0.38  0.86  1.0
  Hg  Hg3  1  0.91  0.38  0.14  1.0

Be Tl Hg Hg