data_[Li4Cr4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Cr  1.6600  1.4000  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.3833]
_cell_length_b [4.8256]
_cell_length_c [7.0787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6073]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiCrSe3]
_chemical_formula_sum '[Li4 Cr4 Se12]'
_cell_volume [452.0082]
_cell_formula_units_Z [4]
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  4  0.1338  0.5000  0.3130  1
  Cr  Cr1  4  0.1483  0.0000  0.8721  1
  Se  Se2  4  0.0394  0.0000  0.1775  1
  Se  Se3  4  0.1672  0.0000  0.5540  1
  Se  Se4  4  0.1747  0.5000  0.9587  1
]