data_SrFe2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   3.71
_cell_length_c   6.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrFe2Hg
_chemical_formula_sum   'Sr1 Fe2 Hg1'
_cell_volume   90.23
_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
  Sr  Sr3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.8  0.86  0.28  1.0
  Fe  Fe1  1  0.8  0.86  0.46  1.0
  Hg  Hg2  1  0.0  0.0  0.37  1.0

data_SrFe2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   3.71
_cell_length_c   6.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrFe2Hg
_chemical_formula_sum   'Sr1 Fe2 Hg1'
_cell_volume   90.23
_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
  Sr  Sr0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.8  0.86  0.28  1.0
  Fe  Fe2  1  0.8  0.86  0.46  1.0
  Hg  Hg3  1  0.0  0.0  0.37  1.0

Sr Fe Fe Hg
Sr Fe Fe Hg 0 1 - - o 0 3 o o o 1 3 + + o 1 2 o o o 2 3 + + o 