data_[Li6As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.2492]
_cell_length_b [2.9191]
_cell_length_c [6.7654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4218]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiAs]
_chemical_formula_sum '[Li6 As6]'
_cell_volume [222.1512]
_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
[
  Li  Li0  2  0.0640  0.0000  0.4231  1
  Li  Li1  2  0.2506  0.5000  0.0308  1
  Li  Li2  2  0.4968  0.5000  0.0071  1
  As  As3  2  0.1036  0.5000  0.7376  1
  As  As4  2  0.3749  0.0000  0.6915  1
  As  As5  2  0.3767  0.0000  0.2766  1
]