data_[Be1Fe1I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Fe  1.8300  1.4000  0.8525
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.4129]
_cell_length_b [7.9183]
_cell_length_c [18.5814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [BeFeI4]
_chemical_formula_sum '[Be1 Fe1 I4]'
_cell_volume [649.2770]
_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
[
  Be  Be0  1  0.5000  0.5000  0.5150  1
  Fe  Fe1  1  0.5000  0.0000  0.4953  1
  I  I2  2  0.5000  0.2565  0.5881  1
  I  I3  1  0.0000  0.0000  0.4181  1
  I  I4  1  0.5000  0.5000  0.3954  1
]