data_[Li12V1Fe3P4C4O28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  V  1.6300  1.3500  0.7775
  Fe  1.8300  1.4000  0.8525
  P  2.1900  1.0000  0.5500
  C  2.5500  0.7000  0.3000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.4946]
_cell_length_b [6.5328]
_cell_length_c [10.0579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1837]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li12VFe3P4(CO7)4]
_chemical_formula_sum '[Li12 V1 Fe3 P4 C4 O28]'
_cell_volume [555.8635]
_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
[
  Li  Li0  2  0.2758  0.2762  0.3762  1
  Li  Li1  2  0.2760  0.2745  0.8748  1
  Li  Li2  2  0.7240  0.2293  0.6238  1
  Li  Li3  2  0.7251  0.2280  0.1247  1
  Li  Li4  1  0.0937  0.5000  0.1188  1
  Li  Li5  1  0.0956  0.5000  0.6190  1
  Li  Li6  1  0.9042  0.0000  0.8819  1
  Li  Li7  1  0.9077  0.0000  0.3818  1
  V  V8  1  0.3309  0.0000  0.6042  1
  Fe  Fe9  1  0.3336  0.0000  0.1057  1
  Fe  Fe10  1  0.6656  0.5000  0.3942  1
  Fe  Fe11  1  0.6656  0.5000  0.8934  1
  P  P12  1  0.4109  0.5000  0.6393  1
  P  P13  1  0.4119  0.5000  0.1400  1
  P  P14  1  0.5876  0.0000  0.8588  1
  P  P15  1  0.5886  0.0000  0.3611  1
  C  C16  1  0.0337  0.0000  0.1499  1
  C  C17  1  0.0357  0.0000  0.6504  1
  C  C18  1  0.9656  0.5000  0.3507  1
  C  C19  1  0.9656  0.5000  0.8503  1
  O  O20  2  0.3078  0.3171  0.5859  1
  O  O21  2  0.3101  0.3133  0.0872  1
  O  O22  2  0.6894  0.1867  0.9115  1
  O  O23  2  0.6907  0.1865  0.4136  1
  O  O24  1  0.0700  0.0000  0.0277  1
  O  O25  1  0.0743  0.0000  0.5282  1
  O  O26  1  0.1117  0.5000  0.3208  1
  O  O27  1  0.1120  0.5000  0.8213  1
  O  O28  1  0.1481  0.0000  0.2461  1
  O  O29  1  0.1494  0.0000  0.7468  1
  O  O30  1  0.4213  0.0000  0.9098  1
  O  O31  1  0.4222  0.0000  0.4111  1
  O  O32  1  0.4286  0.5000  0.2961  1
  O  O33  1  0.4294  0.5000  0.7961  1
  O  O34  1  0.5697  0.0000  0.2050  1
  O  O35  1  0.5711  0.0000  0.7033  1
  O  O36  1  0.5786  0.5000  0.0905  1
  O  O37  1  0.5787  0.5000  0.5903  1
  O  O38  1  0.8514  0.5000  0.2548  1
  O  O39  1  0.8518  0.5000  0.7544  1
  O  O40  1  0.8878  0.0000  0.1790  1
  O  O41  1  0.8900  0.0000  0.6778  1
  O  O42  1  0.9296  0.5000  0.9727  1
  O  O43  1  0.9301  0.5000  0.4729  1
]