data_[Ge6As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.8268]
_cell_length_b [3.8268]
_cell_length_c [25.2307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [GeAs]
_chemical_formula_sum '[Ge6 As6]'
_cell_volume [319.9864]
_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
[
  Ge  Ge0  3  0.0000  0.0000  0.2795  1.0
  Ge  Ge1  3  0.0000  0.0000  0.3783  1.0
  As  As2  3  0.0000  0.0000  0.0903  1.0
  As  As3  3  0.0000  0.0000  0.9009  1.0
]