data_[Ba6Ag6As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ag  1.9300  1.6000  1.0867
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [21.7761]
_cell_length_b [4.7423]
_cell_length_c [11.7318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [BaAgAs]
_chemical_formula_sum '[Ba6 Ag6 As6]'
_cell_volume [1211.5295]
_cell_formula_units_Z [6]
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
[
  Ba  Ba0  4  0.1516  0.0000  0.2079  1
  Ba  Ba1  2  0.0000  0.0000  0.9091  1
  Ag  Ag2  4  0.1245  0.0000  0.4848  1
  Ag  Ag3  2  0.0000  0.0000  0.6246  1
  As  As4  4  0.1556  0.0000  0.9191  1
  As  As5  2  0.0000  0.0000  0.2030  1
]