data_[Nd12Si4S6Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Si  1.9000  1.1000  0.5400
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.1533]
_cell_length_b [4.1720]
_cell_length_c [8.4363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1351]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6Si2S3Br]
_chemical_formula_sum '[Nd12 Si4 S6 Br2]'
_cell_volume [624.6579]
_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  0.0038  0.0000  0.2798  1.0
  Nd  Nd1  4  0.1669  0.5000  0.5839  1.0
  Nd  Nd2  4  0.1761  0.5000  0.0969  1.0
  Si  Si3  4  0.1663  0.0000  0.3326  1.0
  S  S4  4  0.1621  0.0000  0.8379  1.0
  S  S5  2  0.0000  0.5000  0.5000  1.0
  Br  Br6  2  0.0000  0.5000  0.0000  1.0
]