data_[Mg1Ti2Mn2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ti  1.5400  1.4000  0.8517
  Mn  1.5500  1.4000  0.6483
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1710]
_cell_length_b [5.1776]
_cell_length_c [6.0078]
_cell_angle_alpha [65.9719]
_cell_angle_beta [65.5363]
_cell_angle_gamma [60.7032]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgTi2Mn2O6]
_chemical_formula_sum '[Mg1 Ti2 Mn2 O6]'
_cell_volume [123.3720]
_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
[
  Mg  Mg0  1  0.5000  0.5000  0.5000  1
  Ti  Ti1  2  0.1416  0.1489  0.5476  1
  Mn  Mn2  2  0.3321  0.3279  0.0082  1
  O  O3  2  0.0867  0.7412  0.7255  1
  O  O4  2  0.2514  0.5585  0.2788  1
  O  O5  2  0.4497  0.0853  0.7164  1
]