data_[Cs2Zr6Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Zr  1.3300  1.5500  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.2449]
_cell_length_b [3.8250]
_cell_length_c [12.3401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7569]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Cs(ZrSe2)3]
_chemical_formula_sum '[Cs2 Zr6 Se12]'
_cell_volume [553.4362]
_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  2  0.1047  0.7500  0.3804  1
  Zr  Zr1  2  0.1512  0.7500  0.0356  1
  Zr  Zr2  2  0.3076  0.2500  0.7362  1
  Zr  Zr3  2  0.4657  0.2500  0.3530  1
  Se  Se4  2  0.0490  0.2500  0.1317  1
  Se  Se5  2  0.1527  0.7500  0.6665  1
  Se  Se6  2  0.2468  0.2500  0.9435  1
  Se  Se7  2  0.3189  0.7500  0.2463  1
  Se  Se8  2  0.3728  0.2500  0.5392  1
  Se  Se9  2  0.4613  0.7500  0.8326  1
]