data_[Ca4Sm2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sm  1.1700  1.8500  1.2290
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.2123]
_cell_length_b [4.3572]
_cell_length_c [11.6420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9154]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2SmI6]
_chemical_formula_sum '[Ca4 Sm2 I12]'
_cell_volume [815.5818]
_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
[
  Ca  Ca0  4  0.1664  0.5000  0.3306  1
  Sm  Sm1  2  0.0000  0.0000  0.0000  1
  I  I2  4  0.0261  0.0000  0.2828  1
  I  I3  4  0.1431  0.5000  0.0491  1
  I  I4  4  0.1944  0.5000  0.6153  1
]