data_[Zr4Al4As8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Al  1.6100  1.2500  0.6750
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.9401]
_cell_length_b [8.8365]
_cell_length_c [5.3345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6765]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [ZrAlAs2]
_chemical_formula_sum '[Zr4 Al4 As8]'
_cell_volume [306.0711]
_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
[
  Zr  Zr0  4  0.2001  0.3445  0.2673  1
  Al  Al1  4  0.2728  0.1453  0.7227  1
  As  As2  4  0.0170  0.0470  0.2103  1
  As  As3  4  0.0206  0.3615  0.7006  1
]