data_[Fe3P3Cl3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  P  2.1900  1.0000  0.5500
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.3773]
_cell_length_b [20.7862]
_cell_length_c [7.6546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1738]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [FePCl]
_chemical_formula_sum '[Fe3 P3 Cl3]'
_cell_volume [533.1522]
_cell_formula_units_Z [3]
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
[
  Fe  Fe0  2  0.6956  0.0640  0.7329  1
  Fe  Fe1  1  0.2474  0.0000  0.9536  1
  P  P2  2  0.7711  0.0678  0.0127  1
  P  P3  1  0.1749  0.0000  0.6576  1
  Cl  Cl4  2  0.1777  0.1392  0.6646  1
  Cl  Cl5  1  0.4008  0.0000  0.2702  1
]