data_[Ca2Sm6Y4Se12]
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 [C2/m]
_cell_length_a [7.1409]
_cell_length_b [12.3950]
_cell_length_c [7.2398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3472]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaSm3(YSe3)2]
_chemical_formula_sum '[Ca2 Sm6 Y4 Se12]'
_cell_volume [604.6168]
_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  2  0.0000  0.0000  0.0000  1.0
  Sm  Sm1  4  0.0000  0.1654  0.5000  1.0
  Sm  Sm2  2  0.0000  0.5000  0.5000  1.0
  Y  Y3  4  0.0000  0.3324  0.0000  1.0
  Se  Se4  8  0.2481  0.1670  0.2442  1.0
  Se  Se5  4  0.2467  0.5000  0.2403  1.0
]