data_FeHgBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73
_cell_length_b   6.73
_cell_length_c   6.73
_cell_angle_alpha   149.37
_cell_angle_beta   118.23
_cell_angle_gamma   70.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeHgBr2
_chemical_formula_sum   'Fe1 Hg1 Br2'
_cell_volume   134.82
_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
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.0  0.49  1.0
  Br  Br0  1  0.78  0.0  0.77  1.0
  Br  Br1  1  0.0  0.45  0.72  1.0

data_FeHgBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   6.73
_cell_length_c   6.73
_cell_angle_alpha   61.77
_cell_angle_beta   74.69
_cell_angle_gamma   74.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeHgBr2
_chemical_formula_sum   'Fe1 Hg1 Br2'
_cell_volume   134.82
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.49  -0.0  0.51  1.0
  Br  Br2  1  0.72  0.0  0.73  1.0
  Br  Br3  1  1.0  0.78  0.23  1.0

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