data_[Cr12B1P3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  B  2.0400  0.8500  0.4100
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.4624]
_cell_length_b [6.6869]
_cell_length_c [6.7491]
_cell_angle_alpha [85.4345]
_cell_angle_beta [71.0505]
_cell_angle_gamma [71.0997]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cr12BP3]
_chemical_formula_sum '[Cr12 B1 P3]'
_cell_volume [180.1352]
_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  1  0.0335  0.5959  0.3224  1.0
  Cr  Cr1  1  0.0635  0.9701  0.3966  1.0
  Cr  Cr2  1  0.1423  0.1845  0.0383  1.0
  Cr  Cr3  1  0.3349  0.8260  0.9784  1.0
  Cr  Cr4  1  0.3549  0.6671  0.6147  1.0
  Cr  Cr5  1  0.3970  0.0520  0.6033  1.0
  Cr  Cr6  1  0.5476  0.3819  0.0609  1.0
  Cr  Cr7  1  0.6525  0.3234  0.3800  1.0
  Cr  Cr8  1  0.6728  0.9850  0.1833  1.0
  Cr  Cr9  1  0.8334  0.0235  0.8286  1.0
  Cr  Cr10  1  0.9795  0.3716  0.6559  1.0
  Cr  Cr11  1  0.9853  0.6152  0.9434  1.0
  B  B12  1  0.2207  0.2493  0.3325  1.0
  P  P13  1  0.4565  0.3331  0.7531  1.0
  P  P14  1  0.5372  0.6702  0.2493  1.0
  P  P15  1  0.7885  0.7512  0.6593  1.0
]