data_[Zr12Mn4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Mn  1.5500  1.4000  0.6483
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.3321]
_cell_length_b [8.8967]
_cell_length_c [5.7865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Zr3Mn]
_chemical_formula_sum '[Zr12 Mn4]'
_cell_volume [325.9837]
_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
[
  Zr  Zr0  8  0.1787  0.0594  0.3342  1.0
  Zr  Zr1  4  0.0383  0.2500  0.8654  1.0
  Mn  Mn2  4  0.1119  0.7500  0.5683  1.0
]