data_MnHgIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   147.28
_cell_angle_beta   141.88
_cell_angle_gamma   51.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnHgIr
_chemical_formula_sum   'Mn1 Hg1 Ir1'
_cell_volume   50.01
_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
  Mn  Mn2  1  0.0  0.0  0.99  1.0
  Hg  Hg0  1  0.0  0.0  0.58  1.0
  Ir  Ir1  1  0.0  0.0  0.63  1.0

data_MnHgIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   3.48
_cell_length_c   5.32
_cell_angle_alpha   109.06
_cell_angle_beta   106.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnHgIr
_chemical_formula_sum   'Mn1 Hg1 Ir1'
_cell_volume   50.01
_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
  Mn  Mn0  1  0.01  0.01  0.01  1.0
  Hg  Hg1  1  0.42  0.42  0.42  1.0
  Ir  Ir2  1  0.37  0.37  0.37  1.0

Mn Hg Ir
Mn Hg Ir 0 2 o o o 0 1 o o o 1 2 o o o 