data_[Mg28Zr2Mn2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Zr  1.3300  1.5500  0.8600
  Mn  1.5500  1.4000  0.6483
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [10.1823]
_cell_length_b [6.2676]
_cell_length_c [11.0815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Mg14ZrMn]
_chemical_formula_sum '[Mg28 Zr2 Mn2]'
_cell_volume [707.2051]
_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  8  0.2577  0.2496  0.0844  1
  Mg  Mg1  4  0.0000  0.2478  0.4168  1
  Mg  Mg2  4  0.2497  0.0000  0.8312  1
  Mg  Mg3  4  0.2647  0.0000  0.3264  1
  Mg  Mg4  4  0.5000  0.2445  0.9222  1
  Mg  Mg5  2  0.0000  0.0000  0.1669  1
  Mg  Mg6  2  0.0000  0.0000  0.6662  1
  Zr  Zr7  2  0.5000  0.0000  0.6729  1
  Mn  Mn8  2  0.5000  0.0000  0.1630  1
]