data_Be2TlHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   45.01
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2TlHg
_chemical_formula_sum   'Be2 Tl1 Hg1'
_cell_volume   69.58
_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  0.75  1.0
  Be  Be1  1  0.0  0.0  0.87  1.0
  Tl  Tl3  1  0.0  0.0  0.46  1.0
  Hg  Hg2  1  0.0  0.0  0.18  1.0

data_Be2TlHg
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.8
_cell_length_b   4.0
_cell_length_c   4.96
_cell_angle_alpha   90.0
_cell_angle_beta   112.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Be2TlHg
_chemical_formula_sum   'Be2 Tl1 Hg1'
_cell_volume   69.58
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.13  0.0  0.13  1.0
  Be  Be1  1  0.25  0.0  0.25  1.0
  Tl  Tl2  1  0.54  0.0  0.54  1.0
  Hg  Hg3  1  0.82  0.0  0.82  1.0

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