data_[Pa12Te20N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Te  2.1000  1.4000  1.2933
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.1740]
_cell_length_b [10.7313]
_cell_length_c [8.9074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1121]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pa3Te5N]
_chemical_formula_sum '[Pa12 Te20 N4]'
_cell_volume [1166.6622]
_cell_formula_units_Z [4]
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  4  0.1404  0.5000  0.1610  1
  Pa  Pa1  4  0.2491  0.0000  0.4039  1
  Pa  Pa2  2  0.0000  0.0000  0.0000  1
  Pa  Pa3  2  0.0000  0.0000  0.5000  1
  Te  Te4  8  0.1863  0.1938  0.6375  1
  Te  Te5  4  0.0000  0.2765  0.0000  1
  Te  Te6  4  0.0107  0.5000  0.6763  1
  Te  Te7  4  0.2317  0.0000  0.0514  1
  N  N8  4  0.0759  0.0000  0.2829  1
]