data_[Ba4Np2Zn2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Np  1.3600  1.7500  1.0000
  Zn  1.6500  1.3500  0.8800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0716]
_cell_length_b [7.0850]
_cell_length_c [12.2362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1237]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2NpZnS6]
_chemical_formula_sum '[Ba4 Np2 Zn2 S12]'
_cell_volume [501.4260]
_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
[
  Ba  Ba0  4  0.2602  0.0393  0.2523  1
  Np  Np1  2  0.0000  0.0000  0.5000  1
  Zn  Zn2  2  0.5000  0.0000  0.0000  1
  S  S3  4  0.1941  0.0011  0.7503  1
  S  S4  4  0.2444  0.7159  0.5280  1
  S  S5  4  0.3119  0.2174  0.5300  1
]