data_[Sr4P4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  P  2.1900  1.0000  0.5500
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.4981]
_cell_length_b [4.0965]
_cell_length_c [8.8762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7003]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrPI]
_chemical_formula_sum '[Sr4 P4 I4]'
_cell_volume [432.9401]
_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
[
  Sr  Sr0  4  0.1391  0.5000  0.7024  1
  P  P1  4  0.2379  0.5000  0.0506  1
  I  I2  4  0.1001  0.0000  0.3710  1
]