data_[Tm2Sc2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.7628]
_cell_length_b [3.9747]
_cell_length_c [10.1472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1215]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TmScSe3]
_chemical_formula_sum '[Tm2 Sc2 Se6]'
_cell_volume [267.6395]
_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
[
  Tm  Tm0  2  0.1407  0.2500  0.6486  1
  Sc  Sc1  2  0.2683  0.2500  0.0181  1
  Se  Se2  2  0.0507  0.7500  0.8519  1
  Se  Se3  2  0.2484  0.7500  0.4951  1
  Se  Se4  2  0.4742  0.7500  0.1586  1
]