data_[Ti6Mn6Te18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Mn  1.5500  1.4000  0.6483
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.9113]
_cell_length_b [6.9113]
_cell_length_c [18.5676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [TiMnTe3]
_chemical_formula_sum '[Ti6 Mn6 Te18]'
_cell_volume [768.0739]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.3297  1.0
  Mn  Mn1  6  0.0000  0.0000  0.1675  1.0
  Te  Te2  18  0.0002  0.6648  0.7505  1.0
]