data_[Li12Mn3Ni1P4C4O28]
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
  Ni  1.9100  1.3500  0.7400
  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 [8.5152]
_cell_length_b [6.5818]
_cell_length_c [9.9911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4883]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li12Mn3NiP4(CO7)4]
_chemical_formula_sum '[Li12 Mn3 Ni1 P4 C4 O28]'
_cell_volume [558.2388]
_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  0.2729  0.2753  0.3781  1
  Li  Li1  2  0.2738  0.2749  0.8754  1
  Li  Li2  2  0.7256  0.2242  0.6237  1
  Li  Li3  2  0.7269  0.2242  0.1231  1
  Li  Li4  1  0.0930  0.5000  0.6201  1
  Li  Li5  1  0.0934  0.5000  0.1196  1
  Li  Li6  1  0.9040  0.0000  0.8811  1
  Li  Li7  1  0.9078  0.0000  0.3806  1
  Mn  Mn8  1  0.3398  0.0000  0.1111  1
  Mn  Mn9  1  0.6595  0.5000  0.8884  1
  Mn  Mn10  1  0.6597  0.5000  0.3888  1
  Ni  Ni11  1  0.3332  0.0000  0.6034  1
  P  P12  1  0.4091  0.5000  0.1394  1
  P  P13  1  0.4097  0.5000  0.6401  1
  P  P14  1  0.5864  0.0000  0.8581  1
  P  P15  1  0.5901  0.0000  0.3637  1
  C  C16  1  0.0327  0.0000  0.1484  1
  C  C17  1  0.0394  0.0000  0.6484  1
  C  C18  1  0.9672  0.5000  0.8513  1
  C  C19  1  0.9674  0.5000  0.3513  1
  O  O20  2  0.3095  0.3161  0.0852  1
  O  O21  2  0.3110  0.3136  0.5863  1
  O  O22  2  0.6891  0.1832  0.9111  1
  O  O23  2  0.6910  0.1840  0.4163  1
  O  O24  1  0.0695  0.0000  0.0255  1
  O  O25  1  0.0772  0.0000  0.5252  1
  O  O26  1  0.1132  0.5000  0.8221  1
  O  O27  1  0.1134  0.5000  0.3220  1
  O  O28  1  0.1439  0.0000  0.2459  1
  O  O29  1  0.1537  0.0000  0.7431  1
  O  O30  1  0.4197  0.0000  0.9088  1
  O  O31  1  0.4207  0.0000  0.4114  1
  O  O32  1  0.4226  0.5000  0.7971  1
  O  O33  1  0.4226  0.5000  0.2967  1
  O  O34  1  0.5665  0.0000  0.7007  1
  O  O35  1  0.5748  0.0000  0.2067  1
  O  O36  1  0.5797  0.5000  0.0947  1
  O  O37  1  0.5801  0.5000  0.5951  1
  O  O38  1  0.8558  0.5000  0.2538  1
  O  O39  1  0.8558  0.5000  0.7537  1
  O  O40  1  0.8862  0.0000  0.1780  1
  O  O41  1  0.8934  0.0000  0.6784  1
  O  O42  1  0.9295  0.5000  0.9742  1
  O  O43  1  0.9300  0.5000  0.4742  1
]