data_[Zr2Pa10Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Pa  1.5000  1.8000  1.0400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8423]
_cell_length_b [12.6261]
_cell_length_c [6.9462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrPa5Se6]
_chemical_formula_sum '[Zr2 Pa10 Se12]'
_cell_volume [557.0692]
_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
  Pa  Pa1  4  0.0000  0.1698  0.5000  1
  Pa  Pa2  4  0.0000  0.3329  0.0000  1
  Pa  Pa3  2  0.0000  0.5000  0.5000  1
  Se  Se4  8  0.2429  0.1616  0.2428  1
  Se  Se5  4  0.2419  0.0000  0.7524  1
]