data_[La4Re12O64]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Re  1.9000  1.3500  0.7125
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.5766]
_cell_length_b [7.5648]
_cell_length_c [16.2627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6474]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaRe3O16]
_chemical_formula_sum '[La4 Re12 O64]'
_cell_volume [1421.3222]
_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
[
  La  La0  4  0.2053  0.1024  0.6581  1
  Re  Re1  4  0.0571  0.6189  0.6627  1
  Re  Re2  4  0.1422  0.6270  0.9213  1
  Re  Re3  4  0.4365  0.7256  0.0712  1
  O  O4  4  0.0021  0.1672  0.9345  1
  O  O5  4  0.0101  0.1049  0.5906  1
  O  O6  4  0.0550  0.1110  0.7690  1
  O  O7  4  0.1326  0.0837  0.1610  1
  O  O8  4  0.1526  0.7070  0.1924  1
  O  O9  4  0.1764  0.6521  0.4076  1
  O  O10  4  0.1961  0.5495  0.0200  1
  O  O11  4  0.1989  0.5052  0.8431  1
  O  O12  4  0.2591  0.2083  0.0295  1
  O  O13  4  0.3305  0.0138  0.8004  1
  O  O14  4  0.3523  0.5851  0.5804  1
  O  O15  4  0.3836  0.5557  0.1366  1
  O  O16  4  0.4190  0.2250  0.8989  1
  O  O17  4  0.4238  0.2081  0.2142  1
  O  O18  4  0.4283  0.6589  0.9687  1
  O  O19  4  0.4821  0.7150  0.7799  1
]