data_[Ho2Ti2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ho  1.2300  1.7500  1.0410
  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 [11.3618]
_cell_length_b [3.7890]
_cell_length_c [19.3226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [HoTiSe3]
_chemical_formula_sum '[Ho2 Ti2 Se6]'
_cell_volume [831.8450]
_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
[
  Ho  Ho0  2  0.1453  0.7500  0.5039  1
  Ti  Ti1  2  0.4003  0.2500  0.4585  1
  Se  Se2  2  0.0485  0.2500  0.5857  1
  Se  Se3  2  0.3065  0.7500  0.3881  1
  Se  Se4  2  0.3847  0.7500  0.5586  1
]