data_FeHg2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   3.57
_cell_angle_alpha   105.03
_cell_angle_beta   105.03
_cell_angle_gamma   126.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeHg2Bi
_chemical_formula_sum   'Fe1 Hg2 Bi1'
_cell_volume   95.94
_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  Fe1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.44  0.86  0.0  1.0
  Hg  Hg3  1  0.44  0.14  0.0  1.0
  Bi  Bi0  1  0.87  0.0  0.0  1.0

data_FeHg2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   4.69
_cell_length_c   6.41
_cell_angle_alpha   110.58
_cell_angle_beta   105.03
_cell_angle_gamma   93.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeHg2Bi
_chemical_formula_sum   'Fe1 Hg2 Bi1'
_cell_volume   95.94
_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  0.14  0.14  0.57  1.0
  Hg  Hg2  1  0.86  0.86  0.3  1.0
  Bi  Bi3  1  0.0  0.0  0.87  1.0

Fe Hg Hg Bi