data_[Cu4Br11]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.9279]
_cell_length_b [8.9571]
_cell_length_c [18.8325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [101.5716]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cu4Br11]
_chemical_formula_sum '[Cu4 Br11]'
_cell_volume [1475.3847]
_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
[
  Cu  Cu0  1  0.1307  0.6391  0.4807  1
  Cu  Cu1  1  0.3238  0.3575  0.5174  1
  Cu  Cu2  1  0.6086  0.1331  0.5152  1
  Cu  Cu3  1  0.9546  0.9810  0.5770  1
  Br  Br4  1  0.0725  0.2313  0.5894  1
  Br  Br5  1  0.2081  0.4313  0.4116  1
  Br  Br6  1  0.3029  0.8485  0.3980  1
  Br  Br7  1  0.3237  0.6124  0.5669  1
  Br  Br8  1  0.3525  0.1160  0.4574  1
  Br  Br9  1  0.5264  0.3160  0.5910  1
  Br  Br10  1  0.6939  0.9719  0.6016  1
  Br  Br11  1  0.7547  0.1352  0.4091  1
  Br  Br12  1  0.8389  0.8763  0.4055  1
  Br  Br13  1  0.9137  0.6167  0.4000  1
  Br  Br14  1  0.9949  0.7337  0.5794  1
]