data_[Sr3Tl6P6S21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Tl  1.6200  1.9000  1.3325
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [6.3079]
_cell_length_b [6.3079]
_cell_length_c [28.0497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [SrTl2P2S7]
_chemical_formula_sum '[Sr3 Tl6 P6 S21]'
_cell_volume [966.5725]
_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
[
  Sr  Sr0  3  0.0000  0.0000  0.5000  1
  Tl  Tl1  6  0.0000  0.0000  0.3184  1
  P  P2  6  0.0000  0.0000  0.0813  1
  S  S3  18  0.0022  0.3820  0.5681  1
  S  S4  3  0.0000  0.0000  0.0000  1
]