data_[Zr6Mn2]
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 [Imm2]
_cell_length_a [3.3087]
_cell_length_b [9.8074]
_cell_length_c [4.9482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Zr3Mn]
_chemical_formula_sum '[Zr6 Mn2]'
_cell_volume [160.5688]
_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  4  0.0000  0.2925  0.5928  1.0
  Zr  Zr1  2  0.0000  0.5000  0.0926  1.0
  Mn  Mn2  2  0.0000  0.0000  0.0551  1.0
]