data_[Sr16P4S8]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2855]
_cell_length_b [13.9803]
_cell_length_c [14.3680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sr4PS2]
_chemical_formula_sum '[Sr16 P4 S8]'
_cell_volume [860.8226]
_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  8  0.0000  0.2261  0.6264  1
  Sr  Sr1  4  0.0000  0.0424  0.2500  1
  Sr  Sr2  4  0.0000  0.5000  0.0000  1
  P  P3  4  0.0000  0.3841  0.2500  1
  S  S4  8  0.0000  0.1334  0.0581  1
]