data_[Ba4Np2Ni4S12]
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
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2017]
_cell_length_b [7.0831]
_cell_length_c [7.5240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2435]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Np(NiS3)2]
_chemical_formula_sum '[Ba4 Np2 Ni4 S12]'
_cell_volume [543.8492]
_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  0.2308  0.5000  0.2152  1
  Np  Np1  2  0.0000  0.5000  0.5000  1
  Ni  Ni2  4  0.0467  0.0000  0.1967  1
  S  S3  8  0.0456  0.7461  0.7867  1
  S  S4  4  0.2450  0.5000  0.6545  1
]