data_[Tm10Np2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Np  1.3600  1.7500  1.0000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.6719]
_cell_length_b [11.5671]
_cell_length_c [6.6831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5694]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm5NpS6]
_chemical_formula_sum '[Tm10 Np2 S12]'
_cell_volume [485.9727]
_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
[
  Tm  Tm0  4  0.0000  0.1671  0.5000  1
  Tm  Tm1  4  0.0000  0.3323  0.0000  1
  Tm  Tm2  2  0.0000  0.5000  0.5000  1
  Np  Np3  2  0.0000  0.0000  0.0000  1
  S  S4  8  0.2466  0.3314  0.7471  1
  S  S5  4  0.2462  0.5000  0.2523  1
]