data_[Cs6Er2Th4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Er  1.2400  1.7500  1.0300
  Th  1.3000  1.8000  1.0800
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4136]
_cell_length_b [12.8380]
_cell_length_c [8.8236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2734]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3Er(ThSe3)2]
_chemical_formula_sum '[Cs6 Er2 Th4 Se12]'
_cell_volume [806.1517]
_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  0.1682  0.5000  1
  Cs  Cs1  2  0.0000  0.5000  0.5000  1
  Er  Er2  2  0.0000  0.0000  0.0000  1
  Th  Th3  4  0.0000  0.3336  0.0000  1
  Se  Se4  8  0.2269  0.1633  0.1910  1
  Se  Se5  4  0.2376  0.5000  0.1919  1
]