data_[Cs2Ba2As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ba  0.8900  2.1500  1.4900
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [5.7778]
_cell_length_b [8.5545]
_cell_length_c [6.0215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CsBaAs]
_chemical_formula_sum '[Cs2 Ba2 As2]'
_cell_volume [297.6197]
_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  0.0000  0.9350  0.1278  1.0
  Ba  Ba1  2  0.0000  0.4803  0.3286  1.0
  As  As2  2  0.0000  0.3130  0.8236  1.0
]