data_Ta2BeHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   8.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2BeHg
_chemical_formula_sum   'Ta2 Be1 Hg1'
_cell_volume   66.27
_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
  Ta  Ta2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.44  0.44  0.33  1.0
  Be  Be0  1  0.0  0.0  0.01  1.0
  Hg  Hg1  1  0.44  0.44  0.72  1.0

data_Ta2BeHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   8.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2BeHg
_chemical_formula_sum   'Ta4 Be2 Hg2'
_cell_volume   132.54
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ta  Ta0  2  0.0  0.0  0.0  1.0
  Ta  Ta1  2  0.44  0.0  0.33  1.0
  Be  Be2  2  0.0  0.0  0.01  1.0
  Hg  Hg3  2  0.44  0.0  0.72  1.0

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