data_[Be6Ag6As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Ag  1.9300  1.6000  1.0867
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pnc2]
_cell_length_a [21.0568]
_cell_length_b [3.8516]
_cell_length_c [9.8443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [BeAgAs]
_chemical_formula_sum '[Be6 Ag6 As6]'
_cell_volume [798.3882]
_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
[
  Be  Be0  4  0.4144  0.0170  0.4526  1
  Be  Be1  2  0.5000  0.0000  0.2096  1
  Ag  Ag2  4  0.3562  0.7381  0.6454  1
  Ag  Ag3  2  0.5000  0.0000  0.8783  1
  As  As4  4  0.3700  0.5169  0.3901  1
  As  As5  2  0.5000  0.0000  0.5999  1
]