data_[Fe7As9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [7.8577]
_cell_length_b [7.8577]
_cell_length_c [18.3474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [Fe7As9]
_chemical_formula_sum '[Fe7 As9]'
_cell_volume [981.0628]
_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
[
  Fe  Fe0  6  0.2296  0.4592  0.4683  1
  Fe  Fe1  1  0.0000  0.0000  0.5751  1
  As  As2  6  0.0000  0.3220  0.5728  1
  As  As3  3  0.0000  0.5000  0.3927  1
]