data_[Cs1Sm1Sc1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sm  1.1700  1.8500  1.2290
  Sc  1.3600  1.6000  0.8850
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [7.7555]
_cell_length_b [7.7555]
_cell_length_c [8.9993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [CsSmScI6]
_chemical_formula_sum '[Cs1 Sm1 Sc1 I6]'
_cell_volume [468.7681]
_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
[
  Cs  Cs0  1  0.0000  0.0000  0.0000  1.0
  Sm  Sm1  1  0.3333  0.6667  0.5000  1.0
  Sc  Sc2  1  0.6667  0.3333  0.5000  1.0
  I  I3  6  0.3685  0.0122  0.6970  1.0
]