data_[Na2Ca2Ti2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  Ti  1.5400  1.4000  0.8517
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.7093]
_cell_length_b [3.8211]
_cell_length_c [11.1569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2342]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaCaTiSe3]
_chemical_formula_sum '[Na2 Ca2 Ti2 Se6]'
_cell_volume [312.1584]
_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
[
  Na  Na0  2  0.3581  0.7500  0.3359  1
  Ca  Ca1  2  0.1458  0.7500  0.6381  1
  Ti  Ti2  2  0.3201  0.2500  0.9266  1
  Se  Se3  2  0.0889  0.7500  0.8849  1
  Se  Se4  2  0.2427  0.2500  0.4896  1
  Se  Se5  2  0.4918  0.2500  0.1546  1
]