data_[Sr2Ca2Ti4As4O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  Ti  1.5400  1.4000  0.8517
  As  2.1800  1.1500  0.6600
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.2210]
_cell_length_b [4.2210]
_cell_length_c [15.4214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [SrCaTi2As2O]
_chemical_formula_sum '[Sr2 Ca2 Ti4 As4 O2]'
_cell_volume [274.7593]
_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
[
  Sr  Sr0  2  0.0000  0.0000  0.6725  1
  Ca  Ca1  2  0.0000  0.0000  0.3356  1
  Ti  Ti2  4  0.0000  0.5000  0.4989  1
  As  As3  2  0.0000  0.0000  0.1168  1
  As  As4  2  0.0000  0.0000  0.8804  1
  O  O5  2  0.0000  0.0000  0.4969  1
]