data_[Re2P2Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Re  1.9000  1.3500  0.7125
  P  2.1900  1.0000  0.5500
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.5756]
_cell_length_b [7.4805]
_cell_length_c [19.7116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [102.6013]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [RePBr2]
_chemical_formula_sum '[Re2 P2 Br4]'
_cell_volume [946.2333]
_cell_formula_units_Z [2]
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
[
  Re  Re0  1  0.1602  0.3684  0.4887  1
  Re  Re1  1  0.4960  0.3811  0.5285  1
  P  P2  1  0.1903  0.3203  0.3787  1
  P  P3  1  0.4821  0.2589  0.4247  1
  Br  Br4  1  0.4249  0.6884  0.4908  1
  Br  Br5  1  0.4724  0.1614  0.6178  1
  Br  Br6  1  0.9031  0.5447  0.5406  1
  Br  Br7  1  0.9511  0.0821  0.5301  1
]