data_[Sr2Nd10S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Nd  1.1400  1.8500  1.2765
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0941]
_cell_length_b [12.2742]
_cell_length_c [7.1101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6462]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrNd5S6]
_chemical_formula_sum '[Sr2 Nd10 S12]'
_cell_volume [583.0690]
_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
[
  Sr  Sr0  2  0.0000  0.0000  0.0000  1.0
  Nd  Nd1  4  0.0000  0.1652  0.5000  1.0
  Nd  Nd2  4  0.0000  0.3326  0.0000  1.0
  Nd  Nd3  2  0.0000  0.5000  0.5000  1.0
  S  S4  8  0.2475  0.3320  0.7465  1.0
  S  S5  4  0.2474  0.5000  0.2495  1.0
]