data_[Zr1Mn6Ge6]
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
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.1299]
_cell_length_b [5.1299]
_cell_length_c [8.1314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Zr(MnGe)6]
_chemical_formula_sum '[Zr1 Mn6 Ge6]'
_cell_volume [185.3148]
_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  0.5000  1.0
  Mn  Mn1  6  0.0000  0.5000  0.2504  1.0
  Ge  Ge2  2  0.0000  0.0000  0.1609  1.0
  Ge  Ge3  2  0.3333  0.6667  0.0000  1.0
  Ge  Ge4  2  0.3333  0.6667  0.5000  1.0
]