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 [Pmc2_1]
_cell_length_a [5.5951]
_cell_length_b [19.2163]
_cell_length_c [5.9289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [NdAgSe2]
_chemical_formula_sum '[Nd2 Ag2 Se4]'
_cell_volume [637.4601]
_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  0.5000  0.0750  0.2195  1
  Ag  Ag1  2  0.0000  0.0255  0.5712  1
  Se  Se2  2  0.0000  0.1097  0.2066  1
  Se  Se3  2  0.5000  0.0713  0.7128  1
]