data_[Ti2Rh2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Rh  2.2800  1.3500  0.7450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.7628]
_cell_length_b [3.3448]
_cell_length_c [18.3529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TiRhSe3]
_chemical_formula_sum '[Ti2 Rh2 Se6]'
_cell_volume [722.0764]
_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
[
  Ti  Ti0  2  0.4597  0.0000  0.4959  1
  Rh  Rh1  2  0.2303  0.5000  0.4791  1
  Se  Se2  2  0.1182  0.0000  0.5452  1
  Se  Se3  2  0.3628  0.5000  0.5812  1
  Se  Se4  2  0.3971  0.5000  0.3985  1
]