data_[Pa12Te12N4]
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 [8.6257]
_cell_length_b [12.0341]
_cell_length_c [7.3470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7161]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pa3Te3N]
_chemical_formula_sum '[Pa12 Te12 N4]'
_cell_volume [749.3390]
_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  8  0.2075  0.3522  0.7110  1
  Pa  Pa1  4  0.0885  0.0000  0.8282  1
  Te  Te2  4  0.0000  0.1644  0.5000  1
  Te  Te3  4  0.0000  0.2475  0.0000  1
  Te  Te4  4  0.1065  0.5000  0.3361  1
  N  N5  4  0.1932  0.0000  0.1309  1
]