data_[K2Ba1Np1S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ba  0.8900  2.1500  1.4900
  Np  1.3600  1.7500  1.0000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.6394]
_cell_length_b [4.2709]
_cell_length_c [7.7636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9043]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [K2BaNpS4]
_chemical_formula_sum '[K2 Ba1 Np1 S4]'
_cell_volume [239.6443]
_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
[
  K  K0  1  0.0000  0.5000  0.5000  1
  K  K1  1  0.5000  0.0000  0.5000  1
  Ba  Ba2  1  0.5000  0.5000  0.0000  1
  Np  Np3  1  0.0000  0.0000  0.0000  1
  S  S4  2  0.2046  0.5000  0.2009  1
  S  S5  2  0.2169  0.0000  0.7908  1
]