data_Mg2IrPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   130.92
_cell_angle_beta   130.92
_cell_angle_gamma   71.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2IrPb
_chemical_formula_sum   'Mg2 Ir1 Pb1'
_cell_volume   75.73
_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
  Mg  Mg1  1  0.13  0.0  0.08  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.16  1.0
  Pb  Pb3  1  0.0  0.13  0.08  1.0

data_Mg2IrPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.27
_cell_length_b   4.27
_cell_length_c   5.14
_cell_angle_alpha   114.54
_cell_angle_beta   114.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2IrPb
_chemical_formula_sum   'Mg2 Ir1 Pb1'
_cell_volume   75.73
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.92  0.0  0.05  1.0
  Ir  Ir2  1  0.84  0.0  0.84  1.0
  Pb  Pb3  1  0.05  0.13  0.05  1.0

Mg Mg Ir Pb
Mg Mg Ir Pb 0 1 o o o 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 