data_[Cr12P20]
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 [I4cm]
_cell_length_a [8.2677]
_cell_length_b [8.2677]
_cell_length_c [6.0292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [108]
_chemical_formula_structural [Cr3P5]
_chemical_formula_sum '[Cr12 P20]'
_cell_volume [412.1255]
_cell_formula_units_Z [4]
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  8  0.1637  0.3363  0.9017  1
  Cr  Cr1  4  0.0000  0.0000  0.3133  1
  P  P2  16  0.0775  0.2150  0.5574  1
  P  P3  4  0.0000  0.5000  0.1500  1
]