data_[Be4P2I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  P  2.1900  1.0000  0.5500
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.3814]
_cell_length_b [10.6245]
_cell_length_c [6.7347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2192]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Be2PI8]
_chemical_formula_sum '[Be4 P2 I16]'
_cell_volume [947.6487]
_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
[
  Be  Be0  4  0.1731  0.0000  0.6601  1
  P  P1  2  0.0000  0.0000  0.0000  1
  I  I2  8  0.0938  0.1796  0.7897  1
  I  I3  4  0.1488  0.5000  0.3062  1
  I  I4  4  0.1719  0.0000  0.2929  1
]