data_Ta2FeHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   141.1
_cell_angle_beta   129.38
_cell_angle_gamma   65.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2FeHg
_chemical_formula_sum   'Ta2 Fe1 Hg1'
_cell_volume   66.48
_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  Ta2  1  0.72  0.0  0.99  1.0
  Ta  Ta3  1  0.0  0.21  0.36  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.35  1.0

data_Ta2FeHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   4.43
_cell_length_c   5.18
_cell_angle_alpha   115.31
_cell_angle_beta   109.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2FeHg
_chemical_formula_sum   'Ta2 Fe1 Hg1'
_cell_volume   66.48
_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  0.99  0.27  1.0
  Ta  Ta1  1  0.79  0.15  0.15  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.35  0.35  1.0

Ta Ta Fe Hg