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 [C2/m]
_cell_length_a [9.8158]
_cell_length_b [2.9196]
_cell_length_c [4.9492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8809]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgMn]
_chemical_formula_sum '[Mg4 Mn4]'
_cell_volume [137.6921]
_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  4  0.1142  0.5000  0.8463  1
  Mn  Mn1  4  0.1400  0.0000  0.3750  1
]