data_TaHg2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.48
_cell_length_b   7.48
_cell_length_c   7.48
_cell_angle_alpha   156.77
_cell_angle_beta   144.12
_cell_angle_gamma   43.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaHg2Br
_chemical_formula_sum   'Ta1 Hg2 Br1'
_cell_volume   96.47
_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  0.0  0.0  0.95  1.0
  Hg  Hg1  1  0.0  0.3  0.62  1.0
  Hg  Hg2  1  0.51  0.0  0.33  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_TaHg2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.61
_cell_length_c   7.48
_cell_angle_alpha   107.94
_cell_angle_beta   101.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaHg2Br
_chemical_formula_sum   'Ta1 Hg2 Br1'
_cell_volume   96.47
_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  0.0  0.95  0.95  1.0
  Hg  Hg1  1  0.0  0.33  0.83  1.0
  Hg  Hg2  1  0.7  0.32  0.32  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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