data_[Zr6Np4S16]
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 [13.7054]
_cell_length_b [7.3869]
_cell_length_c [6.3617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr3(NpS4)2]
_chemical_formula_sum '[Zr6 Np4 S16]'
_cell_volume [612.4824]
_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  4  0.0000  0.2565  0.0000  1
  Zr  Zr1  2  0.0000  0.0000  0.5000  1
  Np  Np2  4  0.2498  0.0000  0.3283  1
  S  S3  8  0.1159  0.2465  0.4117  1
  S  S4  4  0.1125  0.5000  0.9108  1
  S  S5  4  0.1148  0.0000  0.9076  1
]