data_SrFe2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.61
_cell_length_b   9.61
_cell_length_c   9.61
_cell_angle_alpha   18.95
_cell_angle_beta   18.95
_cell_angle_gamma   18.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrFe2Hg
_chemical_formula_sum   'Sr1 Fe2 Hg1'
_cell_volume   81.78
_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  0.0  0.0  0.87  1.0
  Fe  Fe1  1  0.0  0.0  0.44  1.0
  Hg  Hg2  1  0.0  0.0  0.15  1.0

data_SrFe2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.48
_cell_length_b   3.16
_cell_length_c   9.61
_cell_angle_alpha   90.0
_cell_angle_beta   100.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrFe2Hg
_chemical_formula_sum   'Sr2 Fe4 Hg2'
_cell_volume   163.56
_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
  Sr  Sr0  2  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.0  0.0  0.13  1.0
  Fe  Fe2  2  0.0  0.0  0.56  1.0
  Hg  Hg3  2  0.0  0.0  0.85  1.0

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