data_[Ca9Sm9Y3Se24]
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
  Y  1.2200  1.8000  1.0400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.3146]
_cell_length_b [8.3146]
_cell_length_c [20.6541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca3Sm3YSe8]
_chemical_formula_sum '[Ca9 Sm9 Y3 Se24]'
_cell_volume [1236.5806]
_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
[
  Ca  Ca0  9  0.0000  0.5000  0.0000  1.0
  Sm  Sm1  9  0.0000  0.5000  0.5000  1.0
  Y  Y2  3  -0.0000  -0.0000  0.5000  1.0
  Se  Se3  18  0.0050  0.5025  0.2481  1.0
  Se  Se4  6  0.0000  0.0000  0.2506  1.0
]