data_[Rb12Ti12Te44]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Ti  1.5400  1.4000  0.8517
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8169]
_cell_length_b [15.6914]
_cell_length_c [18.2665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6581]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb3Ti3Te11]
_chemical_formula_sum '[Rb12 Ti12 Te44]'
_cell_volume [2550.2782]
_cell_formula_units_Z [4]
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
[
  Rb  Rb0  4  0.0732  0.1107  0.6236  1
  Rb  Rb1  4  0.2894  0.6222  0.5570  1
  Rb  Rb2  4  0.4270  0.0257  0.3516  1
  Ti  Ti3  4  0.0460  0.1888  0.3239  1
  Ti  Ti4  4  0.3421  0.2153  0.5218  1
  Ti  Ti5  4  0.3497  0.7012  0.3193  1
  Te  Te6  4  0.0637  0.2041  0.9565  1
  Te  Te7  4  0.0870  0.1535  0.1888  1
  Te  Te8  4  0.1417  0.6640  0.7634  1
  Te  Te9  4  0.1456  0.5715  0.3088  1
  Te  Te10  4  0.1680  0.6651  0.1322  1
  Te  Te11  4  0.2169  0.0645  0.4544  1
  Te  Te12  4  0.3111  0.2185  0.8693  1
  Te  Te13  4  0.3633  0.6964  0.9491  1
  Te  Te14  4  0.4039  0.5375  0.2779  1
  Te  Te15  4  0.4152  0.1105  0.0262  1
  Te  Te16  4  0.4465  0.2093  0.6936  1
]