data_[Mg1Mn4O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Mn  1.5500  1.4000  0.6483
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.3121]
_cell_length_b [2.9234]
_cell_length_c [9.2943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [MgMn4O8]
_chemical_formula_sum '[Mg1 Mn4 O8]'
_cell_volume [144.2596]
_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  0.9276  0.0000  0.5780  1.0
  Mn  Mn1  1  0.0762  0.5000  0.1413  1.0
  Mn  Mn2  1  0.4351  0.5000  0.6554  1.0
  Mn  Mn3  1  0.5615  0.0000  0.3471  1.0
  Mn  Mn4  1  0.9230  0.0000  0.8786  1.0
  O  O5  1  0.0590  0.5000  0.7551  1.0
  O  O6  1  0.1954  0.0000  0.0173  1.0
  O  O7  1  0.2888  0.0000  0.5410  1.0
  O  O8  1  0.3961  0.5000  0.2495  1.0
  O  O9  1  0.6380  0.0000  0.7375  1.0
  O  O10  1  0.7246  0.5000  0.4731  1.0
  O  O11  1  0.8026  0.5000  0.9917  1.0
  O  O12  1  0.9306  0.0000  0.2416  1.0
]