data_[Tm6Ni3Se3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.8797]
_cell_length_b [3.8797]
_cell_length_c [20.5528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Tm2NiSe]
_chemical_formula_sum '[Tm6 Ni3 Se3]'
_cell_volume [267.9180]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.7384  1.0
  Tm  Tm1  3  0.0000  0.0000  0.9276  1.0
  Ni  Ni2  3  0.0000  0.0000  0.3338  1.0
  Se  Se3  3  0.0000  0.0000  0.5002  1.0
]