data_[K1Mn1Cr2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Mn  1.5500  1.4000  0.6483
  Cr  1.6600  1.4000  0.9400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8511]
_cell_length_b [4.9506]
_cell_length_c [7.6012]
_cell_angle_alpha [82.3829]
_cell_angle_beta [84.3768]
_cell_angle_gamma [68.7079]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KMnCr2O8]
_chemical_formula_sum '[K1 Mn1 Cr2 O8]'
_cell_volume [168.3413]
_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
[
  K  K0  1  0.0000  0.0000  0.5000  1
  Mn  Mn1  1  0.0000  0.0000  0.0000  1
  Cr  Cr2  2  0.3953  0.3830  0.7897  1
  O  O3  2  0.2312  0.7701  0.1961  1
  O  O4  2  0.2330  0.2424  0.9640  1
  O  O5  2  0.2856  0.7376  0.8029  1
  O  O6  2  0.3122  0.3280  0.6001  1
]