data_[Li6Cd6As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Cd  1.6900  1.5500  1.0900
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9235]
_cell_length_b [8.6130]
_cell_length_c [22.2872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [92.1555]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiCdAs]
_chemical_formula_sum '[Li6 Cd6 As6]'
_cell_volume [944.4498]
_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  1  0.0391  0.6949  0.4184  1
  Li  Li1  1  0.2475  0.4496  0.4948  1
  Li  Li2  1  0.3022  0.2825  0.3800  1
  Li  Li3  1  0.6986  0.8305  0.3280  1
  Li  Li4  1  0.7574  0.0787  0.3984  1
  Li  Li5  1  0.8393  0.9640  0.5311  1
  Cd  Cd6  1  0.3103  0.9746  0.6321  1
  Cd  Cd7  1  0.3130  0.6463  0.6071  1
  Cd  Cd8  1  0.3156  0.3096  0.6214  1
  Cd  Cd9  1  0.8059  0.8056  0.6549  1
  Cd  Cd10  1  0.8130  0.1452  0.6520  1
  Cd  Cd11  1  0.8190  0.4786  0.6480  1
  As  As12  1  0.2357  0.9746  0.3573  1
  As  As13  1  0.2746  0.9705  0.4686  1
  As  As14  1  0.5385  0.7257  0.4889  1
  As  As15  1  0.5390  0.5829  0.3875  1
  As  As16  1  0.5799  0.2150  0.5064  1
  As  As17  1  0.8228  0.3706  0.4251  1
]