data_[Li12Mn1Cr3P4C4O28]
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
  Cr  1.6600  1.4000  0.9400
  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 [8.6817]
_cell_length_b [6.4995]
_cell_length_c [10.0000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6203]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li12MnCr3P4(CO7)4]
_chemical_formula_sum '[Li12 Mn1 Cr3 P4 C4 O28]'
_cell_volume [562.4361]
_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  0.2702  0.2775  0.8715  1
  Li  Li1  2  0.2729  0.2755  0.3719  1
  Li  Li2  2  0.7284  0.2239  0.1300  1
  Li  Li3  2  0.7286  0.2264  0.6274  1
  Li  Li4  1  0.1074  0.5000  0.1145  1
  Li  Li5  1  0.1092  0.5000  0.6133  1
  Li  Li6  1  0.8974  0.0000  0.8820  1
  Li  Li7  1  0.8977  0.0000  0.3890  1
  Mn  Mn8  1  0.3408  0.0000  0.6105  1
  Cr  Cr9  1  0.3332  0.0000  0.1035  1
  Cr  Cr10  1  0.6649  0.5000  0.8966  1
  Cr  Cr11  1  0.6653  0.5000  0.3966  1
  P  P12  1  0.4104  0.5000  0.6368  1
  P  P13  1  0.4113  0.5000  0.1380  1
  P  P14  1  0.5879  0.0000  0.8620  1
  P  P15  1  0.5880  0.0000  0.3600  1
  C  C16  1  0.0322  0.0000  0.1489  1
  C  C17  1  0.0347  0.0000  0.6503  1
  C  C18  1  0.9663  0.5000  0.8522  1
  C  C19  1  0.9668  0.5000  0.3523  1
  O  O20  2  0.3121  0.3147  0.5800  1
  O  O21  2  0.3127  0.3137  0.0813  1
  O  O22  2  0.6865  0.1863  0.4173  1
  O  O23  2  0.6867  0.1863  0.9166  1
  O  O24  1  0.0548  0.0000  0.0238  1
  O  O25  1  0.0671  0.0000  0.5268  1
  O  O26  1  0.1049  0.5000  0.8108  1
  O  O27  1  0.1054  0.5000  0.3111  1
  O  O28  1  0.1473  0.0000  0.7453  1
  O  O29  1  0.1525  0.0000  0.2375  1
  O  O30  1  0.4181  0.5000  0.7925  1
  O  O31  1  0.4190  0.5000  0.2933  1
  O  O32  1  0.4217  0.0000  0.4046  1
  O  O33  1  0.4218  0.0000  0.9075  1
  O  O34  1  0.5763  0.0000  0.7055  1
  O  O35  1  0.5771  0.5000  0.5915  1
  O  O36  1  0.5771  0.5000  0.0914  1
  O  O37  1  0.5817  0.0000  0.2044  1
  O  O38  1  0.8455  0.5000  0.7638  1
  O  O39  1  0.8461  0.5000  0.2639  1
  O  O40  1  0.8916  0.0000  0.6823  1
  O  O41  1  0.8934  0.0000  0.1901  1
  O  O42  1  0.9442  0.5000  0.9775  1
  O  O43  1  0.9444  0.5000  0.4777  1
]