data_TaFe2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.3
_cell_length_b   8.3
_cell_length_c   8.3
_cell_angle_alpha   20.72
_cell_angle_beta   20.72
_cell_angle_gamma   20.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFe2Hg
_chemical_formula_sum   'Ta1 Fe2 Hg1'
_cell_volume   62.53
_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  0.0  0.0  0.06  1.0
  Fe  Fe1  1  0.0  0.0  0.29  1.0
  Hg  Hg2  1  0.0  0.0  0.17  1.0

data_TaFe2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.17
_cell_length_b   2.98
_cell_length_c   8.3
_cell_angle_alpha   90.0
_cell_angle_beta   101.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaFe2Hg
_chemical_formula_sum   'Ta2 Fe4 Hg2'
_cell_volume   125.06
_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  0.0  1.0
  Fe  Fe1  2  0.0  0.0  0.71  1.0
  Fe  Fe2  2  0.0  0.0  0.94  1.0
  Hg  Hg3  2  0.0  0.0  0.83  1.0

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