data_[Sr1Zr1Pa2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Zr  1.3300  1.5500  0.8600
  Pa  1.5000  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.0993]
_cell_length_b [8.3080]
_cell_length_c [6.3854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3983]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [SrZr(PaS4)2]
_chemical_formula_sum '[Sr1 Zr1 Pa2 S8]'
_cell_volume [323.4743]
_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
[
  Sr  Sr0  1  0.0000  0.5000  0.0000  1
  Zr  Zr1  1  0.0000  0.0000  0.0000  1
  Pa  Pa2  2  0.5000  0.2471  0.5000  1
  S  S3  4  0.2345  0.2179  0.1731  1
  S  S4  2  0.2759  0.0000  0.6715  1
  S  S5  2  0.2830  0.5000  0.6365  1
]