data_[Nd2Ga2Ag4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ga  1.8100  1.3000  0.7600
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.8411]
_cell_length_b [8.1282]
_cell_length_c [8.1608]
_cell_angle_alpha [104.7163]
_cell_angle_beta [95.0700]
_cell_angle_gamma [118.7371]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NdGa(AgSe2)2]
_chemical_formula_sum '[Nd2 Ga2 Ag4 Se8]'
_cell_volume [427.2927]
_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  1  0.5229  0.5194  0.9452  1.0
  Nd  Nd1  1  0.5696  0.5245  0.4642  1.0
  Ga  Ga2  1  0.0362  0.0588  0.9708  1.0
  Ga  Ga3  1  0.0589  0.4630  0.1466  1.0
  Ag  Ag4  1  0.1391  0.8027  0.5825  1.0
  Ag  Ag5  1  0.1462  0.0297  0.3468  1.0
  Ag  Ag6  1  0.5213  0.9411  0.0375  1.0
  Ag  Ag7  1  0.6465  0.0493  0.7092  1.0
  Se  Se8  1  0.0350  0.2987  0.8359  1.0
  Se  Se9  1  0.3904  0.6915  0.7062  1.0
  Se  Se10  1  0.3914  0.1921  0.1066  1.0
  Se  Se11  1  0.4172  0.7092  0.2554  1.0
  Se  Se12  1  0.4404  0.2110  0.6221  1.0
  Se  Se13  1  0.8826  0.6396  0.2439  1.0
  Se  Se14  1  0.8913  0.7126  0.7990  1.0
  Se  Se15  1  0.9111  0.1568  0.2281  1.0
]