data_[P3Ru6Br3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  P  2.1900  1.0000  0.5500
  Ru  2.2000  1.3000  0.6610
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.9542]
_cell_length_b [2.9542]
_cell_length_c [28.6441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [PRu2Br]
_chemical_formula_sum '[P3 Ru6 Br3]'
_cell_volume [216.4974]
_cell_formula_units_Z [3]
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
[
  P  P0  3  0.0000  0.0000  0.2764  1
  Ru  Ru1  3  0.0000  0.0000  0.7440  1
  Ru  Ru2  3  0.0000  0.0000  0.9999  1
  Br  Br3  3  0.0000  0.0000  0.4796  1
]