data_[Tm1In2Te1Se3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  In  1.7800  1.5500  0.9400
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0517]
_cell_length_b [6.1205]
_cell_length_c [7.6801]
_cell_angle_alpha [112.4377]
_cell_angle_beta [112.5927]
_cell_angle_gamma [90.5278]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TmIn2TeSe3]
_chemical_formula_sum '[Tm1 In2 Te1 Se3]'
_cell_volume [238.6727]
_cell_formula_units_Z [1]
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  1  0.0015  0.9851  0.9883  1
  In  In1  1  0.4941  0.4977  0.9979  1
  In  In2  1  0.7334  0.2417  0.5017  1
  Te  Te3  1  0.9311  0.4360  0.2785  1
  Se  Se4  1  0.1509  0.1093  0.7412  1
  Se  Se5  1  0.3483  0.8372  0.2464  1
  Se  Se6  1  0.5906  0.6430  0.7460  1
]