data_[Zn1P2Br1]
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 [P2/m]
_cell_length_a [4.0165]
_cell_length_b [3.8005]
_cell_length_c [5.8203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2882]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [ZnP2Br]
_chemical_formula_sum '[Zn1 P2 Br1]'
_cell_volume [86.0971]
_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  0.0000  0.5000  0.5000  1
  P  P1  2  0.2774  0.0000  0.3597  1
  Br  Br2  1  0.5000  0.5000  0.0000  1
]