data_TaHg2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.4
_cell_length_b   9.4
_cell_length_c   9.4
_cell_angle_alpha   20.46
_cell_angle_beta   20.46
_cell_angle_gamma   20.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaHg2Br
_chemical_formula_sum   'Ta1 Hg2 Br1'
_cell_volume   88.7
_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  0.79  1.0
  Hg  Hg1  1  0.0  0.0  0.83  1.0
  Hg  Hg2  1  0.0  0.0  0.76  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_TaHg2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.78
_cell_length_b   3.34
_cell_length_c   9.4
_cell_angle_alpha   90.0
_cell_angle_beta   101.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaHg2Br
_chemical_formula_sum   'Ta2 Hg4 Br2'
_cell_volume   177.4
_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  0.21  1.0
  Hg  Hg1  2  0.0  0.0  0.17  1.0
  Hg  Hg2  2  0.0  0.0  0.24  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

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