data_[Na2Ti1Cu1Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ti  1.5400  1.4000  0.8517
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.0133]
_cell_length_b [3.7012]
_cell_length_c [7.3569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0073]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Na2TiCuSe4]
_chemical_formula_sum '[Na2 Ti1 Cu1 Se4]'
_cell_volume [177.0536]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Na  Na1  1  0.5000  0.5000  0.0000  1
  Ti  Ti2  1  0.5000  0.0000  0.5000  1
  Cu  Cu3  1  0.0000  0.5000  0.5000  1
  Se  Se4  2  0.2283  0.0000  0.6729  1
  Se  Se5  2  0.2931  0.5000  0.2691  1
]