data_[Mn2Al1Fe1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Al  1.6100  1.2500  0.6750
  Fe  1.8300  1.4000  0.8525
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0427]
_cell_length_b [5.0780]
_cell_length_c [5.3632]
_cell_angle_alpha [64.5057]
_cell_angle_beta [62.2708]
_cell_angle_gamma [60.4698]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn2AlFeO6]
_chemical_formula_sum '[Mn2 Al1 Fe1 O6]'
_cell_volume [102.1021]
_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
[
  Mn  Mn0  1  0.4838  0.4804  0.5584  1.0
  Mn  Mn1  1  0.9837  0.9805  0.0461  1.0
  Al  Al2  1  0.6782  0.6854  0.9495  1.0
  Fe  Fe3  1  0.1917  0.1902  0.4359  1.0
  O  O4  1  0.0599  0.7769  0.7571  1.0
  O  O5  1  0.3054  0.5683  0.2578  1.0
  O  O6  1  0.3879  0.0479  0.7684  1.0
  O  O7  1  0.5874  0.9002  0.2260  1.0
  O  O8  1  0.7728  0.4156  0.7426  1.0
  O  O9  1  0.8874  0.2930  0.2430  1.0
]