data_FeHg2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01
_cell_length_b   4.01
_cell_length_c   5.51
_cell_angle_alpha   105.93
_cell_angle_beta   105.93
_cell_angle_gamma   50.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeHg2B
_chemical_formula_sum   'Fe1 Hg2 B1'
_cell_volume   64.71
_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  0.8  0.0  0.62  1.0
  Hg  Hg2  1  0.97  0.0  0.19  1.0
  Hg  Hg3  1  0.62  0.0  0.06  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_FeHg2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   4.01
_cell_length_c   5.51
_cell_angle_alpha   105.93
_cell_angle_beta   90.0
_cell_angle_gamma   115.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeHg2B
_chemical_formula_sum   'Fe1 Hg2 B1'
_cell_volume   64.71
_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  0.2  0.38  1.0
  Hg  Hg1  1  0.0  0.03  0.81  1.0
  Hg  Hg2  1  0.0  0.38  0.94  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Fe Hg Hg B
Fe Hg Hg B 0 3 + o + 1 3 + o o 1 2 o o o 2 3 + o o 