data_[Cs2Fe2As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Fe  1.8300  1.4000  0.8525
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.2160]
_cell_length_b [6.9209]
_cell_length_c [7.4398]
_cell_angle_alpha [106.7659]
_cell_angle_beta [105.9777]
_cell_angle_gamma [90.5655]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsFeAs]
_chemical_formula_sum '[Cs2 Fe2 As2]'
_cell_volume [198.8824]
_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  0.4139  0.1897  0.8130  1
  Fe  Fe1  2  0.2835  0.5875  0.5702  1
  As  As2  2  0.1410  0.3073  0.2802  1
]