data_BaFe2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   6.19
_cell_angle_alpha   110.69
_cell_angle_beta   110.69
_cell_angle_gamma   50.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe2Hg
_chemical_formula_sum   'Ba1 Fe2 Hg1'
_cell_volume   102.2
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.8  0.0  0.43  1.0
  Fe  Fe2  1  0.49  0.0  0.27  1.0
  Hg  Hg3  1  0.15  0.0  0.85  1.0

data_BaFe2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.12
_cell_length_b   4.82
_cell_length_c   6.19
_cell_angle_alpha   110.69
_cell_angle_beta   90.0
_cell_angle_gamma   115.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe2Hg
_chemical_formula_sum   'Ba1 Fe2 Hg1'
_cell_volume   102.2
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.2  0.57  1.0
  Fe  Fe2  1  0.0  0.51  0.73  1.0
  Hg  Hg3  1  0.0  0.85  0.15  1.0

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