data_[Tm1In1Se2]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [5.4125]
_cell_length_b [5.4125]
_cell_length_c [16.7897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [TmInSe2]
_chemical_formula_sum '[Tm1 In1 Se2]'
_cell_volume [491.8545]
_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  0.0000  0.0000  0.5336  1
  In  In1  1  0.5000  0.5000  0.4270  1
  Se  Se2  2  0.0000  0.5000  0.5197  1
]