data_[Zr3Pa6Mn27]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Pa  1.5000  1.8000  1.0400
  Mn  1.5500  1.4000  0.6483
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.8007]
_cell_length_b [4.8007]
_cell_length_c [25.3840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ZrPa2Mn9]
_chemical_formula_sum '[Zr3 Pa6 Mn27]'
_cell_volume [506.6452]
_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  0.0000  1
  Pa  Pa1  6  0.0000  0.0000  0.1448  1
  Mn  Mn2  18  0.0056  0.5028  0.9215  1
  Mn  Mn3  6  0.0000  0.0000  0.3369  1
  Mn  Mn4  3  -0.0000  -0.0000  0.5000  1
]