data_TaHg2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.83
_cell_length_b   7.83
_cell_length_c   7.83
_cell_angle_alpha   157.17
_cell_angle_beta   143.29
_cell_angle_gamma   43.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaHg2Br
_chemical_formula_sum   'Ta1 Hg2 Br1'
_cell_volume   111.17
_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  0.55  0.0  0.04  1.0
  Hg  Hg1  1  0.55  0.0  0.3  1.0
  Hg  Hg2  1  0.0  0.0  0.53  1.0
  Br  Br0  1  0.0  0.0  0.94  1.0

data_TaHg2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.93
_cell_length_c   7.83
_cell_angle_alpha   108.35
_cell_angle_beta   101.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaHg2Br
_chemical_formula_sum   'Ta1 Hg2 Br1'
_cell_volume   111.17
_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  0.04  0.49  1.0
  Hg  Hg1  1  0.0  0.3  0.75  1.0
  Hg  Hg2  1  0.0  0.53  0.53  1.0
  Br  Br3  1  0.0  0.94  0.94  1.0

Ta Hg Hg Br