data_[Ca6Tb4Y2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tb  1.1000  1.7500  0.9815
  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 [7.1317]
_cell_length_b [12.3388]
_cell_length_c [7.2499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1704]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Tb2YSe6]
_chemical_formula_sum '[Ca6 Tb4 Y2 Se12]'
_cell_volume [602.5824]
_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  0.0000  0.1668  0.5000  1
  Ca  Ca1  2  0.0000  0.5000  0.5000  1
  Tb  Tb2  4  0.0000  0.3334  0.0000  1
  Y  Y3  2  0.0000  0.0000  0.0000  1
  Se  Se4  8  0.2486  0.1664  0.2468  1
  Se  Se5  4  0.2495  0.5000  0.2470  1
]