data_[Cr12B4P4]
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 [C2/m]
_cell_length_a [16.1677]
_cell_length_b [2.9289]
_cell_length_c [4.5057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4265]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cr3BP]
_chemical_formula_sum '[Cr12 B4 P4]'
_cell_volume [210.4807]
_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  4  0.0048  0.0000  0.2314  1
  Cr  Cr1  4  0.1384  0.5000  0.0704  1
  Cr  Cr2  4  0.1961  0.0000  0.5894  1
  B  B3  4  0.2359  0.0000  0.0923  1
  P  P4  4  0.0852  0.5000  0.5545  1
]