data_MgMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   39.47
_cell_angle_beta   39.47
_cell_angle_gamma   39.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgMn
_chemical_formula_sum   'Mg2 Mn2'
_cell_volume   65.81
_cell_formula_units_Z   2
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  0.0  0.0  0.66  1.0
  Mg  Mg1  1  0.0  0.0  0.97  1.0
  Mn  Mn2  1  0.0  0.0  0.09  1.0
  Mn  Mn3  1  0.0  0.0  0.53  1.0

data_MgMn
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   6.62
_cell_length_b   3.82
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   112.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   MgMn
_chemical_formula_sum   'Mg4 Mn4'
_cell_volume   131.62
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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  0.0  0.0  0.16  1.0
  Mn  Mn1  4  -0.0  0.0  0.28  1.0

Mg Mg Mn Mn