data_[Mg1Ti1Mn3O8]
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 [P1]
_cell_length_a [5.8887]
_cell_length_b [5.9363]
_cell_length_c [5.9564]
_cell_angle_alpha [118.3162]
_cell_angle_beta [117.9748]
_cell_angle_gamma [90.8611]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgTiMn3O8]
_chemical_formula_sum '[Mg1 Ti1 Mn3 O8]'
_cell_volume [154.1471]
_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  0.0020  0.0040  0.0058  1.0
  Ti  Ti1  1  0.6274  0.4042  0.2629  1.0
  Mn  Mn2  1  0.1280  0.3752  0.7502  1.0
  Mn  Mn3  1  0.6199  0.3760  0.7546  1.0
  Mn  Mn4  1  0.6231  0.8794  0.2440  1.0
  O  O5  1  0.3848  0.5892  0.7588  1.0
  O  O6  1  0.4003  0.1820  0.8017  1.0
  O  O7  1  0.4131  0.1540  0.2959  1.0
  O  O8  1  0.4213  0.6352  0.2606  1.0
  O  O9  1  0.8258  0.5973  0.1911  1.0
  O  O10  1  0.8413  0.1297  0.2498  1.0
  O  O11  1  0.8637  0.5922  0.7217  1.0
  O  O12  1  0.8703  0.1544  0.7445  1.0
]