data_TaNb2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   2.81
_cell_angle_alpha   99.09
_cell_angle_beta   99.09
_cell_angle_gamma   117.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNb2Hg
_chemical_formula_sum   'Ta1 Nb2 Hg1'
_cell_volume   74.52
_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  0.0  1.0
  Nb  Nb1  1  0.03  0.62  0.34  1.0
  Nb  Nb2  1  0.03  0.38  0.34  1.0
  Hg  Hg0  1  0.92  0.0  0.0  1.0

data_TaNb2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   117.08
_cell_angle_beta   99.09
_cell_angle_gamma   99.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNb2Hg
_chemical_formula_sum   'Ta1 Nb2 Hg1'
_cell_volume   74.52
_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  0.0  0.0  1.0
  Nb  Nb1  1  0.34  0.03  0.38  1.0
  Nb  Nb2  1  0.34  0.03  0.62  1.0
  Hg  Hg3  1  -0.0  0.92  0.0  1.0

Ta Nb Nb Hg