data_[Zr9Mn27]
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 [R-3m]
_cell_length_a [4.8698]
_cell_length_b [4.8698]
_cell_length_c [24.1145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ZrMn3]
_chemical_formula_sum '[Zr9 Mn27]'
_cell_volume [495.2538]
_cell_formula_units_Z [9]
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  6  0.0000  0.0000  0.1415  1.0
  Zr  Zr1  3  0.0000  0.0000  0.0000  1.0
  Mn  Mn2  18  0.0067  0.5033  0.9178  1.0
  Mn  Mn3  6  0.0000  0.0000  0.3356  1.0
  Mn  Mn4  3  -0.0000  -0.0000  0.5000  1.0
]