data_[Ca4Nd4Ag4Se12]
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
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.5489]
_cell_length_b [4.1027]
_cell_length_c [8.4947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4641]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaNdAgSe3]
_chemical_formula_sum '[Ca4 Nd4 Ag4 Se12]'
_cell_volume [628.6756]
_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  0.1248  0.0000  0.5737  1
  Nd  Nd1  4  0.1651  0.0000  0.0966  1
  Ag  Ag2  4  0.0350  0.5000  0.2150  1
  Se  Se3  4  0.1701  0.5000  0.8456  1
  Se  Se4  4  0.1821  0.5000  0.3533  1
  Se  Se5  2  0.0000  0.0000  0.0000  1
  Se  Se6  2  0.0000  0.5000  0.5000  1
]