data_[Zr12Mn2Cu2]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.5881]
_cell_length_b [4.5881]
_cell_length_c [15.1999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Zr6MnCu]
_chemical_formula_sum '[Zr12 Mn2 Cu2]'
_cell_volume [319.9649]
_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  8  0.0000  0.5000  0.1061  1
  Zr  Zr1  4  0.0000  0.0000  0.2514  1
  Mn  Mn2  2  0.0000  0.0000  0.5000  1
  Cu  Cu3  2  0.0000  0.0000  0.0000  1
]