data_[Cr2P3I3]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.2045]
_cell_length_b [7.2209]
_cell_length_c [19.2141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [107.3972]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cr2(PI)3]
_chemical_formula_sum '[Cr2 P3 I3]'
_cell_volume [821.4546]
_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  0.2501  0.4280  0.4968  1
  Cr  Cr1  1  0.7885  0.4346  0.4926  1
  P  P2  1  0.5018  0.3346  0.5748  1
  P  P3  1  0.6021  0.0888  0.5414  1
  P  P4  1  0.9043  0.1633  0.4833  1
  I  I5  1  0.0746  0.5700  0.6058  1
  I  I6  1  0.0993  0.6957  0.4188  1
  I  I7  1  0.4905  0.3764  0.3865  1
]