data_[Nd4Mn2Al2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Mn  1.5500  1.4000  0.6483
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3035]
_cell_length_b [7.1840]
_cell_length_c [11.0508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5853]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nd2MnAlS6]
_chemical_formula_sum '[Nd4 Mn2 Al2 S12]'
_cell_volume [411.9943]
_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  0.2093  0.1097  0.2496  1.0
  Mn  Mn1  2  0.5000  0.0000  0.0000  1.0
  Al  Al2  2  0.0000  0.0000  0.5000  1.0
  S  S3  4  0.1375  0.1769  0.9501  1.0
  S  S4  4  0.2576  0.6695  0.9498  1.0
  S  S5  4  0.3651  0.0155  0.7528  1.0
]