data_[Zr4Be4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Be  1.5700  1.0500  0.5900
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2854]
_cell_length_b [3.6290]
_cell_length_c [13.2309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4706]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrBeI]
_chemical_formula_sum '[Zr4 Be4 I4]'
_cell_volume [298.5026]
_cell_formula_units_Z [4]
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
[
  Zr  Zr0  4  0.1128  0.0000  0.3263  1
  Be  Be1  4  0.1784  0.0000  0.5377  1
  I  I2  4  0.1026  0.5000  0.8311  1
]