data_[Cs2Ca2Si2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ca  1.0000  1.8000  1.1400
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.4874]
_cell_length_b [5.5967]
_cell_length_c [12.7808]
_cell_angle_alpha [84.0675]
_cell_angle_beta [80.4343]
_cell_angle_gamma [66.3633]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsCaSi]
_chemical_formula_sum '[Cs2 Ca2 Si2]'
_cell_volume [289.7233]
_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  0.2733  0.2487  0.6883  1
  Ca  Ca1  2  0.1094  0.2117  0.0736  1
  Si  Si2  2  0.4069  0.6062  0.0845  1
]