data_[H44C16Br8N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
  Br  2.9600  1.1500  0.8825
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [19.4123]
_cell_length_b [6.9062]
_cell_length_c [5.6973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H11C4Br2N]
_chemical_formula_sum '[H44 C16 Br8 N4]'
_cell_volume [763.8033]
_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
[
  H  H0  8  0.0398  0.1189  0.7516  1
  H  H1  8  0.0674  0.0769  0.2668  1
  H  H2  8  0.1086  0.5549  0.0319  1
  H  H3  8  0.1587  0.1173  0.7095  1
  H  H4  8  0.1598  0.0732  0.2444  1
  H  H5  4  0.0006  0.7500  0.0104  1
  C  C6  8  0.1114  0.0728  0.1464  1
  C  C7  4  0.0414  0.2500  0.8603  1
  C  C8  4  0.1645  0.2500  0.8137  1
  Br  Br9  4  0.0840  0.7500  0.6233  1
  Br  Br10  4  0.2426  0.7500  0.4470  1
  N  N11  4  0.1083  0.2500  0.9950  1
]