data_TaHg2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   3.2
_cell_length_c   7.68
_cell_angle_alpha   90.0
_cell_angle_beta   96.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaHg2B
_chemical_formula_sum   'Ta1 Hg2 B1'
_cell_volume   77.61
_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  Ta3  1  0.81  0.6  0.06  1.0
  Hg  Hg1  1  0.58  0.6  0.24  1.0
  Hg  Hg2  1  0.34  0.0  0.32  1.0
  B  B0  1  0.4  0.0  0.83  1.0

data_TaHg2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   3.2
_cell_length_c   7.68
_cell_angle_alpha   90.0
_cell_angle_beta   96.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaHg2B
_chemical_formula_sum   'Ta1 Hg2 B1'
_cell_volume   77.61
_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  Ta0  1  0.81  0.6  0.06  1.0
  Hg  Hg1  1  0.34  0.0  0.32  1.0
  Hg  Hg2  1  0.58  0.6  0.24  1.0
  B  B3  1  0.4  0.0  0.83  1.0

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