data_[Zr3Mn8Al1]
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
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.8689]
_cell_length_b [4.8689]
_cell_length_c [8.1208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Zr3Mn8Al]
_chemical_formula_sum '[Zr3 Mn8 Al1]'
_cell_volume [166.7220]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0766  1.0
  Zr  Zr1  1  0.6667  0.3333  0.5583  1.0
  Zr  Zr2  1  0.6667  0.3333  0.9347  1.0
  Mn  Mn3  3  0.1600  0.3199  0.7458  1.0
  Mn  Mn4  3  0.5044  0.0088  0.2548  1.0
  Mn  Mn5  1  0.3333  0.6667  0.4975  1.0
  Mn  Mn6  1  0.3333  0.6667  0.9950  1.0
  Al  Al7  1  0.0000  0.0000  0.4363  1.0
]