data_[Sm2Mg2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  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 [17.3786]
_cell_length_b [4.1186]
_cell_length_c [7.8927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5147]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SmMgI4]
_chemical_formula_sum '[Sm2 Mg2 I8]'
_cell_volume [513.9970]
_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
[
  Sm  Sm0  2  0.0000  0.0000  0.0000  1
  Mg  Mg1  2  0.0000  0.5000  0.5000  1
  I  I2  4  0.1061  0.0000  0.7584  1
  I  I3  4  0.1153  0.5000  0.3027  1
]