data_[Lu2Ti2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Ti  1.5400  1.4000  0.8517
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [18.6222]
_cell_length_b [3.7211]
_cell_length_c [13.1877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [LuTiSe3]
_chemical_formula_sum '[Lu2 Ti2 Se6]'
_cell_volume [913.8443]
_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
[
  Lu  Lu0  2  0.5000  0.0000  0.5362  1
  Ti  Ti1  2  0.5000  0.0000  0.8291  1
  Se  Se2  4  0.4027  0.0000  0.9497  1
  Se  Se3  2  0.5000  0.0000  0.2006  1
]