data_[Ca6Sm8Se16]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.7942]
_cell_length_b [11.8221]
_cell_length_c [8.3490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.7500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3(SmSe2)4]
_chemical_formula_sum '[Ca6 Sm8 Se16]'
_cell_volume [826.7446]
_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  0.2500  0.2500  0.5000  1.0
  Ca  Ca1  2  0.0000  0.5000  0.5000  1.0
  Sm  Sm2  4  0.2500  0.2500  0.0000  1.0
  Sm  Sm3  2  0.0000  0.0000  0.0000  1.0
  Sm  Sm4  2  0.0000  0.0000  0.5000  1.0
  Se  Se5  4  0.0000  0.2498  0.0000  1.0
  Se  Se6  4  0.0000  0.2505  0.5000  1.0
  Se  Se7  4  0.2459  0.0000  0.4947  1.0
  Se  Se8  4  0.2490  0.5000  0.0005  1.0
]