data_BeTlHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   130.3
_cell_angle_beta   130.3
_cell_angle_gamma   72.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTlHg2
_chemical_formula_sum   'Be1 Tl1 Hg2'
_cell_volume   93.2
_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  0.0  0.3  0.2  1.0
  Hg  Hg1  1  0.3  0.0  0.2  1.0
  Hg  Hg2  1  0.0  0.0  0.4  1.0

data_BeTlHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   5.47
_cell_angle_alpha   114.85
_cell_angle_beta   114.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTlHg2
_chemical_formula_sum   'Be1 Tl1 Hg2'
_cell_volume   93.2
_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  0.1  0.3  0.1  1.0
  Hg  Hg2  1  0.6  0.0  0.6  1.0
  Hg  Hg3  1  0.8  0.0  0.1  1.0

Be Tl Hg Hg