data_[La12Ga23Mo1O56]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ga  1.8100  1.3000  0.7600
  Mo  2.1600  1.4500  0.7750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.7919]
_cell_length_b [9.7948]
_cell_length_c [13.2780]
_cell_angle_alpha [98.4455]
_cell_angle_beta [98.4106]
_cell_angle_gamma [94.6299]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La12Ga23MoO56]
_chemical_formula_sum '[La12 Ga23 Mo1 O56]'
_cell_volume [1239.3201]
_cell_formula_units_Z [1]
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  1  0.1036  0.6846  0.8927  1
  La  La1  1  0.1853  0.6047  0.3961  1
  La  La2  1  0.2095  0.2089  0.2099  1
  La  La3  1  0.3557  0.9362  0.6483  1
  La  La4  1  0.4256  0.8588  0.1400  1
  La  La5  1  0.4586  0.4590  0.9583  1
  La  La6  1  0.6052  0.1855  0.3960  1
  La  La7  1  0.6837  0.1034  0.8934  1
  La  La8  1  0.7095  0.7101  0.7092  1
  La  La9  1  0.8584  0.4256  0.1404  1
  La  La10  1  0.9366  0.3564  0.6471  1
  La  La11  1  0.9683  0.9680  0.4684  1
  Ga  Ga12  1  0.0004  0.9998  0.9997  1
  Ga  Ga13  1  0.0059  0.0061  0.7574  1
  Ga  Ga14  1  0.0492  0.7156  0.6164  1
  Ga  Ga15  1  0.0597  0.8183  0.1826  1
  Ga  Ga16  1  0.0652  0.3026  0.9331  1
  Ga  Ga17  1  0.1977  0.5357  0.1322  1
  Ga  Ga18  1  0.2504  0.2500  0.7499  1
  Ga  Ga19  1  0.2588  0.2567  0.5061  1
  Ga  Ga20  1  0.3023  0.9670  0.3692  1
  Ga  Ga21  1  0.3029  0.0674  0.9344  1
  Ga  Ga22  1  0.3155  0.5540  0.6844  1
  Ga  Ga23  1  0.4514  0.7832  0.8833  1
  Ga  Ga24  1  0.4984  0.5011  0.2574  1
  Ga  Ga25  1  0.4997  0.4999  0.5002  1
  Ga  Ga26  1  0.5468  0.2183  0.1168  1
  Ga  Ga27  1  0.5536  0.3159  0.6842  1
  Ga  Ga28  1  0.5620  0.8036  0.4404  1
  Ga  Ga29  1  0.7025  0.0357  0.6342  1
  Ga  Ga30  1  0.7575  0.7567  0.9996  1
  Ga  Ga31  1  0.7997  0.4636  0.8665  1
  Ga  Ga32  1  0.8035  0.5589  0.4389  1
  Ga  Ga33  1  0.8169  0.0591  0.1815  1
  Ga  Ga34  1  0.9507  0.2806  0.3812  1
  Mo  Mo35  1  0.7500  0.7499  0.2504  1
  O  O36  1  0.0277  0.8100  0.0420  1
  O  O37  1  0.0338  0.3714  0.2923  1
  O  O38  1  0.0439  0.1870  0.7350  1
  O  O39  1  0.0536  0.9093  0.6333  1
  O  O40  1  0.0567  0.9130  0.8667  1
  O  O41  1  0.0622  0.2050  0.4808  1
  O  O42  1  0.0692  0.3827  0.0744  1
  O  O43  1  0.0922  0.6404  0.2157  1
  O  O44  1  0.1830  0.4039  0.6742  1
  O  O45  1  0.1897  0.1106  0.0326  1
  O  O46  1  0.2085  0.8789  0.4540  1
  O  O47  1  0.2332  0.9199  0.2272  1
  O  O48  1  0.2371  0.6951  0.6165  1
  O  O49  1  0.2430  0.3197  0.9009  1
  O  O50  1  0.2840  0.0638  0.7933  1
  O  O51  1  0.2903  0.6261  0.0479  1
  O  O52  1  0.2943  0.4380  0.4843  1
  O  O53  1  0.3052  0.1625  0.6155  1
  O  O54  1  0.3060  0.1594  0.3825  1
  O  O55  1  0.3066  0.4566  0.2317  1
  O  O56  1  0.3210  0.6322  0.8258  1
  O  O57  1  0.3473  0.8899  0.9665  1
  O  O58  1  0.4336  0.6503  0.4177  1
  O  O59  1  0.4393  0.3619  0.7811  1
  O  O60  1  0.4622  0.1253  0.2039  1
  O  O61  1  0.4816  0.1701  0.9761  1
  O  O62  1  0.4894  0.9416  0.3671  1
  O  O63  1  0.4926  0.5704  0.6500  1
  O  O64  1  0.5334  0.3137  0.5428  1
  O  O65  1  0.5398  0.8715  0.7957  1
  O  O66  1  0.5525  0.6857  0.2312  1
  O  O67  1  0.5554  0.4122  0.1355  1
  O  O68  1  0.5629  0.7078  0.9844  1
  O  O69  1  0.5645  0.4163  0.3666  1
  O  O70  1  0.5711  0.8837  0.5773  1
  O  O71  1  0.5961  0.1390  0.7161  1
  O  O72  1  0.6851  0.9015  0.1812  1
  O  O73  1  0.6870  0.6189  0.5288  1
  O  O74  1  0.7144  0.3803  0.9583  1
  O  O75  1  0.7316  0.4183  0.7260  1
  O  O76  1  0.7360  0.1968  0.1175  1
  O  O77  1  0.7399  0.8229  0.3936  1
  O  O78  1  0.7895  0.5732  0.2936  1
  O  O79  1  0.7906  0.1180  0.5433  1
  O  O80  1  0.7928  0.9415  0.9915  1
  O  O81  1  0.7984  0.6654  0.1190  1
  O  O82  1  0.8058  0.6575  0.8819  1
  O  O83  1  0.8106  0.9551  0.7325  1
  O  O84  1  0.8201  0.1285  0.3233  1
  O  O85  1  0.8459  0.3844  0.4654  1
  O  O86  1  0.9322  0.1534  0.9246  1
  O  O87  1  0.9349  0.8526  0.2813  1
  O  O88  1  0.9612  0.6278  0.7044  1
  O  O89  1  0.9776  0.6689  0.4750  1
  O  O90  1  0.9879  0.4450  0.8672  1
  O  O91  1  0.9952  0.0642  0.1534  1
]