data_[Ca4Nd4Cu4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nd  1.1400  1.8500  1.2765
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.1844]
_cell_length_b [3.9003]
_cell_length_c [7.7541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4011]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaNdCuS3]
_chemical_formula_sum '[Ca4 Nd4 Cu4 S12]'
_cell_volume [532.6761]
_cell_formula_units_Z [4]
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
[
  Ca  Ca0  4  0.1159  0.0000  0.5671  1
  Nd  Nd1  4  0.1624  0.0000  0.0909  1
  Cu  Cu2  4  0.0356  0.5000  0.2101  1
  S  S3  4  0.1656  0.5000  0.3470  1
  S  S4  4  0.1751  0.5000  0.8374  1
  S  S5  2  0.0000  0.0000  0.0000  1
  S  S6  2  0.0000  0.5000  0.5000  1
]