data_[Li4Mo8P12O44]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Mo  2.1600  1.4500  0.7750
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [11.8714]
_cell_length_b [8.9628]
_cell_length_c [8.9857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1642]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiMo2P3O11]
_chemical_formula_sum '[Li4 Mo8 P12 O44]'
_cell_volume [858.1257]
_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
[
  Li  Li0  4  0.2478  0.2387  0.2636  1
  Mo  Mo1  4  0.1216  0.2397  0.7977  1
  Mo  Mo2  4  0.1219  0.7593  0.2970  1
  P  P3  4  0.1131  0.5642  0.9663  1
  P  P4  4  0.1139  0.4350  0.4678  1
  P  P5  2  0.0000  0.0436  0.0000  1
  P  P6  2  0.0000  0.9554  0.5000  1
  O  O7  4  0.0609  0.6616  0.8099  1
  O  O8  4  0.0617  0.0481  0.6579  1
  O  O9  4  0.0628  0.9512  0.1582  1
  O  O10  4  0.0637  0.3379  0.3112  1
  O  O11  4  0.1059  0.1496  0.0001  1
  O  O12  4  0.1060  0.8493  0.4997  1
  O  O13  4  0.1873  0.4303  0.9569  1
  O  O14  4  0.1884  0.5708  0.4627  1
  O  O15  4  0.1890  0.3386  0.6246  1
  O  O16  4  0.1891  0.6603  0.1235  1
  O  O17  2  0.0000  0.4986  0.5000  1
  O  O18  2  0.0000  0.4998  0.0000  1
]