data_[Cs6Ca9Sm3F36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ca  1.0000  1.8000  1.1400
  Sm  1.1700  1.8500  1.2290
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.2308]
_cell_length_b [8.2308]
_cell_length_c [20.8736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2Ca3SmF12]
_chemical_formula_sum '[Cs6 Ca9 Sm3 F36]'
_cell_volume [1224.6365]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.3932  1.0
  Ca  Ca1  9  0.0000  0.5000  0.5000  1.0
  Sm  Sm2  3  0.0000  0.0000  0.0000  1.0
  F  F3  18  0.0571  0.5285  0.8581  1.0
  F  F4  18  0.0745  0.5372  0.6056  1.0
]