data_[Zr2Ti2Mn8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  Mn  1.5500  1.4000  0.6483
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.8423]
_cell_length_b [4.8423]
_cell_length_c [8.0427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [ZrTiMn4]
_chemical_formula_sum '[Zr2 Ti2 Mn8]'
_cell_volume [163.3182]
_cell_formula_units_Z [2]
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  2  0.3333  0.6667  0.5692  1.0
  Ti  Ti1  2  0.3333  0.6667  0.9411  1.0
  Mn  Mn2  6  0.1712  0.3425  0.2407  1.0
  Mn  Mn3  1  0.0000  0.0000  0.0000  1.0
  Mn  Mn4  1  0.0000  0.0000  0.5000  1.0
]