data_[Pr4Mg2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Mg  1.3100  1.5000  0.8600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [22.5361]
_cell_length_b [4.1953]
_cell_length_c [19.7820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr2MgI6]
_chemical_formula_sum '[Pr4 Mg2 I12]'
_cell_volume [1870.3170]
_cell_formula_units_Z [2]
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
[
  Pr  Pr0  4  0.1443  0.0000  0.5257  1
  Mg  Mg1  2  0.0000  0.5000  0.5000  1
  I  I2  4  0.0732  0.5000  0.6209  1
  I  I3  4  0.1040  0.5000  0.4117  1
  I  I4  4  0.2411  0.5000  0.5870  1
]