data_[Cs6Ca2Y4Se12]
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
  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 [7.4685]
_cell_length_b [12.9362]
_cell_length_c [8.7319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5496]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3Ca(YSe3)2]
_chemical_formula_sum '[Cs6 Ca2 Y4 Se12]'
_cell_volume [808.6746]
_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
[
  Cs  Cs0  4  0.0000  0.1636  0.5000  1
  Cs  Cs1  2  0.0000  0.5000  0.5000  1
  Ca  Ca2  2  0.0000  0.0000  0.0000  1
  Y  Y3  4  0.0000  0.3330  0.0000  1
  Se  Se4  8  0.2343  0.1719  0.1871  1
  Se  Se5  4  0.2183  0.5000  0.1856  1
]