data_[Nd12Ge2As4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ge  2.0100  1.2500  0.7700
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.1820]
_cell_length_b [4.2044]
_cell_length_c [8.3679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7606]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6GeAs2S3]
_chemical_formula_sum '[Nd12 Ge2 As4 S6]'
_cell_volume [623.8763]
_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
[
  Nd  Nd0  4  0.0006  0.0000  0.7515  1.0
  Nd  Nd1  4  0.1660  0.5000  0.0811  1.0
  Nd  Nd2  4  0.1664  0.5000  0.5839  1.0
  Ge  Ge3  2  0.0000  0.5000  0.0000  1.0
  As  As4  4  0.1671  0.0000  0.3341  1.0
  S  S5  4  0.1673  0.0000  0.8323  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]