data_[Mg4Mn4]
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
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.5167]
_cell_length_b [5.9386]
_cell_length_c [4.8043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [MgMn]
_chemical_formula_sum '[Mg4 Mn4]'
_cell_volume [128.8632]
_cell_formula_units_Z [4]
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  2  0.0000  0.2289  0.5073  1
  Mg  Mg1  1  0.0000  0.5000  0.0374  1
  Mg  Mg2  1  0.5000  0.5000  0.6420  1
  Mn  Mn3  2  0.5000  0.1654  0.1485  1
  Mn  Mn4  1  0.0000  0.0000  0.0083  1
  Mn  Mn5  1  0.5000  0.0000  0.6673  1
]