data_[Cs2Nb2As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Nb  1.6000  1.4500  0.8200
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.9771]
_cell_length_b [4.2993]
_cell_length_c [12.8020]
_cell_angle_alpha [90.5252]
_cell_angle_beta [96.0795]
_cell_angle_gamma [89.9993]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsNbAs]
_chemical_formula_sum '[Cs2 Nb2 As2]'
_cell_volume [217.6550]
_cell_formula_units_Z [2]
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
[
  Cs  Cs0  2  0.3486  0.2580  0.2928  1.0
  Nb  Nb1  2  0.2463  0.7497  0.9898  1.0
  As  As2  2  0.2052  0.2462  0.8671  1.0
]