data_[Li12Cu8As12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Cu  1.9000  1.3500  0.8200
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7178]
_cell_length_b [13.7504]
_cell_length_c [4.8650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li3Cu2As3]
_chemical_formula_sum '[Li12 Cu8 As12]'
_cell_volume [516.2846]
_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
[
  Li  Li0  8  0.0711  0.6414  0.5712  1
  Li  Li1  4  0.1957  0.7500  0.0639  1
  Cu  Cu2  8  0.0523  0.0879  0.9378  1
  As  As3  8  0.2433  0.0495  0.5251  1
  As  As4  4  0.1430  0.2500  0.0658  1
]