data_[Cr12P11]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P6]
_cell_length_a [6.6236]
_cell_length_b [6.6236]
_cell_length_c [22.2450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [168]
_chemical_formula_structural [Cr12P11]
_chemical_formula_sum '[Cr12 P11]'
_cell_volume [845.1777]
_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
[
  Cr  Cr0  6  0.1089  0.7072  0.3550  1
  Cr  Cr1  3  0.0000  0.5000  0.4810  1
  Cr  Cr2  2  0.3333  0.6667  0.6390  1
  Cr  Cr3  1  0.0000  0.0000  0.4014  1
  P  P4  6  0.1948  0.8050  0.5600  1
  P  P5  3  0.0000  0.5000  0.6807  1
  P  P6  2  0.3333  0.6667  0.4226  1
]