data_[Si1P1Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  P  2.1900  1.0000  0.5500
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.6133]
_cell_length_b [3.6131]
_cell_length_c [7.3358]
_cell_angle_alpha [81.2699]
_cell_angle_beta [78.9283]
_cell_angle_gamma [59.9863]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SiPBr]
_chemical_formula_sum '[Si1 P1 Br1]'
_cell_volume [81.2086]
_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
[
  Si  Si0  1  0.2635  0.2521  0.7418  1.0
  P  P1  1  0.8878  0.8985  0.8767  1.0
  Br  Br2  1  0.3615  0.2976  0.4322  1.0
]