data_[Sc4Ag4Ge4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ag  1.9300  1.6000  1.0867
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.8597]
_cell_length_b [4.1188]
_cell_length_c [8.0332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ScAgGe]
_chemical_formula_sum '[Sc4 Ag4 Ge4]'
_cell_volume [226.9645]
_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
[
  Sc  Sc0  4  0.0357  0.7500  0.8190  1.0
  Ag  Ag1  4  0.1395  0.7500  0.4444  1.0
  Ge  Ge2  4  0.2360  0.7500  0.1282  1.0
]