data_[Be2Al4As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Al  1.6100  1.2500  0.6750
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.4958]
_cell_length_b [2.7751]
_cell_length_c [4.8244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7259]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BeAl2As]
_chemical_formula_sum '[Be2 Al4 As2]'
_cell_volume [122.9576]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.5000  1
  Al  Al1  4  0.2288  0.5000  0.7338  1
  As  As2  2  0.0000  0.5000  0.0000  1
]