data_[Cu4H4Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  H  2.2000  0.2500  0.0000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.5445]
_cell_length_b [7.0748]
_cell_length_c [7.0455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CuHBr2]
_chemical_formula_sum '[Cu4 H4 Br8]'
_cell_volume [376.0603]
_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
[
  Cu  Cu0  4  0.0721  0.9002  0.5511  1.0
  H  H1  4  0.0892  0.5906  0.9113  1.0
  Br  Br2  4  0.1004  0.8646  0.8869  1.0
  Br  Br3  4  0.1247  0.3727  0.9009  1.0
]