data_[Ba8Np4Mn4S20]
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
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1811]
_cell_length_b [17.8949]
_cell_length_c [12.9535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2NpMnS5]
_chemical_formula_sum '[Ba8 Np4 Mn4 S20]'
_cell_volume [969.1872]
_cell_formula_units_Z [4]
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  0.0000  0.1134  0.6872  1
  Ba  Ba1  4  0.0000  0.1255  0.3258  1
  Np  Np2  4  0.0000  0.2004  0.0231  1
  Mn  Mn3  4  0.0000  0.4420  0.4344  1
  S  S4  4  0.0000  0.0491  0.0261  1
  S  S5  4  0.0000  0.2947  0.6591  1
  S  S6  4  0.0000  0.3124  0.3818  1
  S  S7  4  0.0000  0.3475  0.0092  1
  S  S8  4  0.0000  0.4989  0.7773  1
]