data_[Zn6P2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  P  2.1900  1.0000  0.5500
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.5805]
_cell_length_b [11.2304]
_cell_length_c [19.9687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Zn3PBr3]
_chemical_formula_sum '[Zn6 P2 Br6]'
_cell_volume [1475.7170]
_cell_formula_units_Z [2]
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
[
  Zn  Zn0  4  0.3085  0.1458  0.5436  1
  Zn  Zn1  2  0.2002  0.0000  0.4136  1
  P  P2  2  0.4661  0.0000  0.4836  1
  Br  Br3  4  0.4600  0.3299  0.5881  1
  Br  Br4  2  0.4434  0.5000  0.3393  1
]