data_[Pa2Fe12As7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Fe  1.8300  1.4000  0.8525
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [9.3511]
_cell_length_b [9.3511]
_cell_length_c [3.7710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [Pa2Fe12As7]
_chemical_formula_sum '[Pa2 Fe12 As7]'
_cell_volume [285.5659]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1
  Pa  Pa1  1  0.6667  0.3333  0.0000  1
  Fe  Fe2  3  0.0550  0.5390  0.0000  1
  Fe  Fe3  3  0.2159  0.4428  0.5000  1
  Fe  Fe4  3  0.2678  0.0373  0.0000  1
  Fe  Fe5  3  0.3917  0.2872  0.5000  1
  As  As6  3  0.0365  0.7743  0.0000  1
  As  As7  3  0.4405  0.0670  0.5000  1
  As  As8  1  0.3333  0.6667  0.0000  1
]