data_MnHg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   131.95
_cell_angle_beta   131.95
_cell_angle_gamma   70.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnHg2Ir
_chemical_formula_sum   'Mn1 Hg2 Ir1'
_cell_volume   70.92
_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  Mn3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.07  0.0  0.08  1.0
  Hg  Hg1  1  0.0  0.07  0.08  1.0
  Ir  Ir2  1  0.0  0.0  0.15  1.0

data_MnHg2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   125.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnHg2Ir
_chemical_formula_sum   'Mn2 Hg4 Ir2'
_cell_volume   141.85
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Hg  Hg1  4  0.46  0.47  0.99  1.0
  Ir  Ir2  2  0.35  0.5  0.85  1.0

Mn Hg Hg Ir
Mn Hg Hg Ir 0 2 o o o 0 1 o o o 0 3 o o o 1 3 o o o 2 3 o o o 