data_[Fe6As4]
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 [4.8359]
_cell_length_b [4.8359]
_cell_length_c [19.7151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Fe3As2]
_chemical_formula_sum '[Fe6 As4]'
_cell_volume [399.2781]
_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  3  0.0000  0.5042  0.4160  1
  Fe  Fe1  2  0.3333  0.6667  0.5208  1
  Fe  Fe2  1  0.0000  0.0000  0.5008  1
  As  As3  3  0.0000  0.3230  0.6122  1
  As  As4  1  0.0000  0.0000  0.3731  1
]