data_[Fe10As8]
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 [I4/m]
_cell_length_a [8.4410]
_cell_length_b [8.4410]
_cell_length_c [3.4873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Fe5As4]
_chemical_formula_sum '[Fe10 As8]'
_cell_volume [248.4728]
_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
[
  Fe  Fe0  8  0.1154  0.8069  0.5000  1.0
  Fe  Fe1  2  0.0000  0.0000  0.0000  1.0
  As  As2  8  0.0567  0.2739  0.0000  1.0
]