data_[Zr2U10Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  U  1.3800  1.7500  0.9913
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1394]
_cell_length_b [11.9122]
_cell_length_c [6.8802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7551]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrU5Se6]
_chemical_formula_sum '[Zr2 U10 Se12]'
_cell_volume [554.0605]
_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
[
  Zr  Zr0  2  0.0000  0.0000  0.0000  1
  U  U1  4  0.0000  0.1716  0.5000  1
  U  U2  4  0.0000  0.3374  0.0000  1
  U  U3  2  0.0000  0.5000  0.5000  1
  Se  Se4  8  0.2415  0.1638  0.2416  1
  Se  Se5  4  0.2379  0.0000  0.7474  1
]