data_[Li12Mn2V6P12O48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Mn  1.5500  1.4000  0.6483
  V  1.6300  1.3500  0.7775
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6065]
_cell_length_b [8.6787]
_cell_length_c [12.7137]
_cell_angle_alpha [105.8530]
_cell_angle_beta [106.1529]
_cell_angle_gamma [94.5961]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li6MnV3(PO4)6]
_chemical_formula_sum '[Li12 Mn2 V6 P12 O48]'
_cell_volume [864.8352]
_cell_formula_units_Z [2]
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  2  0.0031  0.9959  0.6255  1
  Li  Li1  2  0.0060  0.0041  0.1221  1
  Li  Li2  2  0.2858  0.7097  0.8748  1
  Li  Li3  2  0.2874  0.7077  0.3724  1
  Li  Li4  2  0.4966  0.4993  0.2491  1
  Li  Li5  1  0.5000  0.5000  0.0000  1
  Li  Li6  1  0.5000  0.5000  0.5000  1
  Mn  Mn7  2  0.0595  0.3701  0.0653  1
  V  V8  2  0.0578  0.3794  0.5704  1
  V  V9  2  0.3784  0.0560  0.8185  1
  V  V10  2  0.3798  0.0562  0.3193  1
  P  P11  2  0.1378  0.3389  0.3170  1
  P  P12  2  0.1409  0.3348  0.8184  1
  P  P13  2  0.2846  0.7107  0.1248  1
  P  P14  2  0.2877  0.7128  0.6246  1
  P  P15  2  0.3382  0.1376  0.5671  1
  P  P16  2  0.3385  0.1308  0.0667  1
  O  O17  2  0.0136  0.3366  0.2000  1
  O  O18  2  0.0140  0.3407  0.7056  1
  O  O19  2  0.0488  0.3979  0.4109  1
  O  O20  2  0.0547  0.3847  0.9139  1
  O  O21  2  0.1525  0.1402  0.0511  1
  O  O22  2  0.1542  0.1586  0.5513  1
  O  O23  2  0.1584  0.1571  0.3038  1
  O  O24  2  0.1612  0.1516  0.7970  1
  O  O25  2  0.1730  0.7391  0.5153  1
  O  O26  2  0.1731  0.7329  0.0115  1
  O  O27  2  0.2564  0.8281  0.2316  1
  O  O28  2  0.2602  0.8258  0.7334  1
  O  O29  2  0.2608  0.5365  0.1357  1
  O  O30  2  0.2645  0.5373  0.6329  1
  O  O31  2  0.2966  0.4570  0.3519  1
  O  O32  2  0.2990  0.4542  0.8521  1
  O  O33  2  0.3389  0.0131  0.4533  1
  O  O34  2  0.3424  0.0094  0.9524  1
  O  O35  2  0.3970  0.0492  0.6613  1
  O  O36  2  0.4021  0.0460  0.1623  1
  O  O37  2  0.4501  0.2923  0.1006  1
  O  O38  2  0.4567  0.2956  0.6020  1
  O  O39  2  0.4620  0.7364  0.1183  1
  O  O40  2  0.4648  0.7372  0.6173  1
]