data_[Fe10As10]
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 [P31m]
_cell_length_a [7.1778]
_cell_length_b [7.1778]
_cell_length_c [19.7002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [FeAs]
_chemical_formula_sum '[Fe10 As10]'
_cell_volume [878.9939]
_cell_formula_units_Z [10]
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  0.1962  0.4395  0.5044  1
  Fe  Fe1  3  0.0000  0.6310  0.5938  1
  Fe  Fe2  1  0.0000  0.0000  0.5769  1
  As  As3  6  0.2099  0.4204  0.3818  1
  As  As4  3  0.0000  0.3108  0.6204  1
  As  As5  1  0.0000  0.0000  0.4627  1
]