data_[Er4Np4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Np  1.3600  1.7500  1.0000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2873]
_cell_length_b [3.9068]
_cell_length_c [14.9536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ErNpS3]
_chemical_formula_sum '[Er4 Np4 S12]'
_cell_volume [425.7253]
_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
[
  Er  Er0  4  0.2368  0.7500  0.5424  1
  Np  Np1  4  0.1389  0.2500  0.7924  1
  S  S2  4  0.0103  0.2500  0.6067  1
  S  S3  4  0.1245  0.7500  0.9331  1
  S  S4  4  0.1462  0.2500  0.2201  1
]