data_[Al2Re2P6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Re  1.9000  1.3500  0.7125
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.3596]
_cell_length_b [4.7821]
_cell_length_c [18.5353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [AlReP3]
_chemical_formula_sum '[Al2 Re2 P6]'
_cell_volume [563.7001]
_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
[
  Al  Al0  2  0.4429  0.0000  0.5851  1
  Re  Re1  2  0.2626  0.5000  0.4005  1
  P  P2  4  0.4973  0.2342  0.4616  1
  P  P3  2  0.0710  0.0000  0.5912  1
]