data_[Li1Be1Cu4As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Be  1.5700  1.0500  0.5900
  Cu  1.9000  1.3500  0.8200
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9952]
_cell_length_b [3.9952]
_cell_length_c [6.4435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiBe(Cu2As)2]
_chemical_formula_sum '[Li1 Be1 Cu4 As2]'
_cell_volume [102.8505]
_cell_formula_units_Z [1]
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
[
  Li  Li0  1  0.0000  0.0000  0.5000  1
  Be  Be1  1  0.5000  0.5000  0.0000  1
  Cu  Cu2  4  0.0000  0.5000  0.2318  1
  As  As3  1  0.0000  0.0000  0.0000  1
  As  As4  1  0.5000  0.5000  0.5000  1
]