data_TaFe2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   4.04
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   102.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFe2Hg
_chemical_formula_sum   'Ta1 Fe2 Hg1'
_cell_volume   64.03
_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
  Fe  Fe0  1  0.11  0.02  0.17  1.0
  Fe  Fe1  1  0.46  0.02  0.51  1.0
  Hg  Hg2  1  0.39  0.0  0.84  1.0

data_TaFe2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.04
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   102.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFe2Hg
_chemical_formula_sum   'Ta1 Fe2 Hg1'
_cell_volume   64.03
_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
  Fe  Fe1  1  0.11  0.02  0.17  1.0
  Fe  Fe2  1  0.46  0.02  0.51  1.0
  Hg  Hg3  1  0.39  0.0  0.84  1.0

Ta Fe Fe Hg
Ta Fe Fe Hg 0 1 o o o 0 3 o o - 0 3 - o - 1 2 o o o 2 3 o o o 