data_[Be1Zn5I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Zn  1.6500  1.3500  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.1651]
_cell_length_b [10.9115]
_cell_length_c [17.6032]
_cell_angle_alpha [95.8799]
_cell_angle_beta [96.5423]
_cell_angle_gamma [100.9388]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BeZn5I12]
_chemical_formula_sum '[Be1 Zn5 I12]'
_cell_volume [774.0217]
_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  0.0000  0.0000  0.0000  1
  Zn  Zn1  2  0.0219  0.4571  0.0922  1
  Zn  Zn2  2  0.3334  0.6673  0.4997  1
  Zn  Zn3  1  0.0000  0.0000  0.5000  1
  I  I4  2  0.1194  0.6832  0.0441  1
  I  I5  2  0.1647  0.2395  0.5934  1
  I  I6  2  0.1694  0.4265  0.4074  1
  I  I7  2  0.1765  0.9591  0.8895  1
  I  I8  2  0.4521  0.5770  0.8198  1
  I  I9  2  0.4964  0.9066  0.5932  1
]