data_[Zr3Mn24Nb9]
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
  Nb  1.6000  1.4500  0.8200
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.8816]
_cell_length_b [4.8816]
_cell_length_c [23.9205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZrMn8Nb3]
_chemical_formula_sum '[Zr3 Mn24 Nb9]'
_cell_volume [493.6671]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.1250  1.0
  Mn  Mn1  9  0.0010  0.5005  0.5636  1.0
  Mn  Mn2  9  0.1670  0.3339  0.3947  1.0
  Mn  Mn3  3  0.0000  0.0000  0.3123  1.0
  Mn  Mn4  3  0.0000  0.0000  0.8127  1.0
  Nb  Nb5  3  0.0000  0.0000  0.5011  1.0
  Nb  Nb6  3  0.0000  0.0000  0.6252  1.0
  Nb  Nb7  3  0.0000  0.0000  0.9989  1.0
]