data_[Li2Ti1Cr1Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ti  1.5400  1.4000  0.8517
  Cr  1.6600  1.4000  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.4765]
_cell_length_b [3.7143]
_cell_length_c [6.6633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5622]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li2TiCrSe4]
_chemical_formula_sum '[Li2 Ti1 Cr1 Se4]'
_cell_volume [151.9499]
_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
[
  Li  Li0  1  0.0000  0.5000  0.5000  1.0
  Li  Li1  1  0.5000  0.0000  0.5000  1.0
  Ti  Ti2  1  0.5000  0.5000  0.0000  1.0
  Cr  Cr3  1  0.0000  0.0000  0.0000  1.0
  Se  Se4  2  0.2401  0.5000  0.2283  1.0
  Se  Se5  2  0.2518  0.0000  0.7676  1.0
]