data_[Zn3P1Br3]
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 [Pm]
_cell_length_a [6.7043]
_cell_length_b [4.0662]
_cell_length_c [7.0416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1918]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Zn3PBr3]
_chemical_formula_sum '[Zn3 P1 Br3]'
_cell_volume [191.9601]
_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
[
  Zn  Zn0  1  0.4032  0.5000  0.1447  1.0
  Zn  Zn1  1  0.9226  0.5000  0.8810  1.0
  Zn  Zn2  1  0.9632  0.0000  0.3033  1.0
  P  P3  1  0.0613  0.5000  0.1804  1.0
  Br  Br4  1  0.0339  0.0000  0.6759  1.0
  Br  Br5  1  0.5589  0.5000  0.8294  1.0
  Br  Br6  1  0.5649  0.0000  0.3187  1.0
]