data_[Pa4Sn4Se14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.1959]
_cell_length_b [15.7229]
_cell_length_c [8.9323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Pa2Sn2Se7]
_chemical_formula_sum '[Pa4 Sn4 Se14]'
_cell_volume [589.2834]
_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
[
  Pa  Pa0  2  0.0000  0.0000  0.2031  1
  Pa  Pa1  2  0.0000  0.5000  0.1551  1
  Sn  Sn2  4  0.0000  0.2452  0.4597  1
  Se  Se3  4  0.0000  0.1179  0.6996  1
  Se  Se4  4  0.0000  0.1748  0.1133  1
  Se  Se5  4  0.0000  0.4024  0.8792  1
  Se  Se6  2  0.0000  0.5000  0.4843  1
]