data_[Ti6P6Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  P  2.1900  1.0000  0.5500
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [21.9529]
_cell_length_b [3.6160]
_cell_length_c [13.8123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [TiPBr]
_chemical_formula_sum '[Ti6 P6 Br6]'
_cell_volume [1096.4322]
_cell_formula_units_Z [6]
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
[
  Ti  Ti0  4  0.1074  0.0000  0.5043  1
  Ti  Ti1  2  0.0000  0.0000  0.9440  1
  P  P2  4  0.1094  0.0000  0.8927  1
  P  P3  2  0.0000  0.0000  0.3421  1
  Br  Br4  4  0.1584  0.0000  0.1219  1
  Br  Br5  2  0.0000  0.0000  0.5952  1
]