data_[Zr2Np2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Np  1.3600  1.7500  1.0000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.2942]
_cell_length_b [3.8480]
_cell_length_c [6.6314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8079]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrNpS4]
_chemical_formula_sum '[Zr2 Np2 S8]'
_cell_volume [335.2327]
_cell_formula_units_Z [2]
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
[
  Zr  Zr0  2  0.0000  0.0000  0.0000  1
  Np  Np1  2  0.0000  0.5000  0.5000  1
  S  S2  4  0.1075  0.5000  0.8743  1
  S  S3  4  0.1079  0.0000  0.3565  1
]