data_[Lu12Te18O54]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Te  2.1000  1.4000  1.2933
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9610]
_cell_length_b [13.4100]
_cell_length_c [14.7314]
_cell_angle_alpha [110.3432]
_cell_angle_beta [90.5931]
_cell_angle_gamma [100.5946]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Lu2(TeO3)3]
_chemical_formula_sum '[Lu12 Te18 O54]'
_cell_volume [1263.2454]
_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
[
  Lu  Lu0  2  0.0915  0.3308  0.9251  1
  Lu  Lu1  2  0.1609  0.7313  0.6611  1
  Lu  Lu2  2  0.1867  0.2226  0.6676  1
  Lu  Lu3  2  0.2454  0.4590  0.5357  1
  Lu  Lu4  2  0.2509  0.9423  0.5272  1
  Lu  Lu5  2  0.4929  0.2383  0.0303  1
  Te  Te6  2  0.0385  0.8083  0.9275  1
  Te  Te7  2  0.0676  0.0284  0.7688  1
  Te  Te8  2  0.1406  0.5187  0.8078  1
  Te  Te9  2  0.2322  0.1737  0.4299  1
  Te  Te10  2  0.2694  0.6460  0.4222  1
  Te  Te11  2  0.3468  0.8477  0.2942  1
  Te  Te12  2  0.3664  0.3538  0.2748  1
  Te  Te13  2  0.3720  0.5821  0.1166  1
  Te  Te14  2  0.4895  0.0359  0.1411  1
  O  O15  2  0.0429  0.8508  0.6139  1
  O  O16  2  0.0565  0.7146  0.7990  1
  O  O17  2  0.0648  0.1803  0.8107  1
  O  O18  2  0.0974  0.5987  0.5109  1
  O  O19  2  0.1012  0.4928  0.6737  1
  O  O20  2  0.1350  0.8141  0.3691  1
  O  O21  2  0.1556  0.0878  0.5105  1
  O  O22  2  0.1761  0.7417  0.9973  1
  O  O23  2  0.1774  0.6662  0.1610  1
  O  O24  2  0.1909  0.0051  0.2949  1
  O  O25  2  0.1914  0.3281  0.3728  1
  O  O26  2  0.1925  0.2769  0.0412  1
  O  O27  2  0.2104  0.3812  0.7915  1
  O  O28  2  0.2117  0.2960  0.5506  1
  O  O29  2  0.2215  0.5010  0.9965  1
  O  O30  2  0.2254  0.0605  0.6742  1
  O  O31  2  0.3417  0.8879  0.7458  1
  O  O32  2  0.3470  0.2119  0.1793  1
  O  O33  2  0.3598  0.7807  0.5246  1
  O  O34  2  0.3741  0.8902  0.9383  1
  O  O35  2  0.3864  0.0876  0.8986  1
  O  O36  2  0.3970  0.6064  0.8417  1
  O  O37  2  0.4039  0.6402  0.6503  1
  O  O38  2  0.4350  0.5517  0.4404  1
  O  O39  2  0.4505  0.3227  0.9273  1
  O  O40  2  0.4536  0.9619  0.4138  1
  O  O41  2  0.4901  0.7435  0.3136  1
]