data_[La6As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [9.4304]
_cell_length_b [9.4304]
_cell_length_c [18.4197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [LaAs]
_chemical_formula_sum '[La6 As6]'
_cell_volume [1418.6391]
_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
[
  La  La0  6  0.1868  0.8012  0.4558  1
  As  As1  3  0.0000  0.8477  0.5899  1
  As  As2  2  0.3333  0.6667  0.5458  1
  As  As3  1  0.0000  0.0000  0.4042  1
]