data_[Be3Cl11]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [8.0664]
_cell_length_b [8.0664]
_cell_length_c [18.8620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Be3Cl11]
_chemical_formula_sum '[Be3 Cl11]'
_cell_volume [1062.8762]
_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  2  0.3333  0.6667  0.4606  1
  Be  Be1  1  0.0000  0.0000  0.6167  1
  Cl  Cl2  6  0.2026  0.4058  0.4132  1
  Cl  Cl3  3  0.0000  0.7634  0.6179  1
  Cl  Cl4  2  0.3333  0.6667  0.5646  1
]