data_[Li6Ni6As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [20.3688]
_cell_length_b [4.6147]
_cell_length_c [8.0040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [LiNiAs]
_chemical_formula_sum '[Li6 Ni6 As6]'
_cell_volume [752.3496]
_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  4  0.1318  0.4980  0.4391  1
  Li  Li1  2  0.0000  0.2269  0.1939  1
  Ni  Ni2  4  0.0619  0.0003  0.4445  1
  Ni  Ni3  2  0.0000  0.2551  0.6955  1
  As  As4  4  0.1157  0.0689  0.6943  1
  As  As5  2  0.0000  0.4978  0.4447  1
]