data_[Nd2Ag2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P-42_1m]
_cell_length_a [6.9293]
_cell_length_b [6.9293]
_cell_length_c [4.5006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [NdAgSe2]
_chemical_formula_sum '[Nd2 Ag2 Se4]'
_cell_volume [216.1020]
_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  2  0.0000  0.5000  0.2135  1.0
  Ag  Ag1  2  0.0000  0.0000  0.0000  1.0
  Se  Se2  4  0.2015  0.2985  0.7286  1.0
]