data_[Be4H16N4Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  H  2.2000  0.2500  0.0000
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7974]
_cell_length_b [8.0608]
_cell_length_c [14.2727]
_cell_angle_alpha [80.0515]
_cell_angle_beta [89.7519]
_cell_angle_gamma [89.7189]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BeH4NCl3]
_chemical_formula_sum '[Be4 H16 N4 Cl12]'
_cell_volume [656.9503]
_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
[
  Be  Be0  1  0.0678  0.6370  0.2440  1
  Be  Be1  1  0.4921  0.2975  0.8338  1
  Be  Be2  1  0.5626  0.8975  0.2907  1
  Be  Be3  1  0.7509  0.2485  0.6821  1
  H  H4  1  0.0463  0.0329  0.9873  1
  H  H5  1  0.2756  0.4569  0.1099  1
  H  H6  1  0.3995  0.7828  0.5727  1
  H  H7  1  0.4000  0.6955  0.6914  1
  H  H8  1  0.4275  0.4367  0.0111  1
  H  H9  1  0.4733  0.2986  0.1155  1
  H  H10  1  0.5629  0.4975  0.1046  1
  H  H11  1  0.5837  0.3616  0.3707  1
  H  H12  1  0.6009  0.8411  0.6451  1
  H  H13  1  0.6064  0.6440  0.6177  1
  H  H14  1  0.6520  0.1631  0.4182  1
  H  H15  1  0.7449  0.3282  0.4708  1
  H  H16  1  0.7542  0.0127  0.9780  1
  H  H17  1  0.8619  0.2985  0.3670  1
  H  H18  1  0.8681  0.0261  0.0841  1
  H  H19  1  0.9151  0.8507  0.0385  1
  N  N20  1  0.4337  0.4217  0.0852  1
  N  N21  1  0.4982  0.7409  0.6322  1
  N  N22  1  0.7113  0.2867  0.4069  1
  N  N23  1  0.8976  0.9808  0.0209  1
  Cl  Cl24  1  0.2090  0.4247  0.3113  1
  Cl  Cl25  1  0.3158  0.8184  0.1996  1
  Cl  Cl26  1  0.3966  0.2508  0.7026  1
  Cl  Cl27  1  0.3988  0.1130  0.9415  1
  Cl  Cl28  1  0.3990  0.5260  0.8559  1
  Cl  Cl29  1  0.4228  0.9422  0.4105  1
  Cl  Cl30  1  0.7102  0.1010  0.2106  1
  Cl  Cl31  1  0.8146  0.7104  0.3292  1
  Cl  Cl32  1  0.8453  0.4521  0.5883  1
  Cl  Cl33  1  0.8471  0.2812  0.8179  1
  Cl  Cl34  1  0.8584  0.0337  0.6467  1
  Cl  Cl35  1  0.9296  0.5929  0.1176  1
]