data_[Ba2Zr4Cu2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2229]
_cell_length_b [3.3982]
_cell_length_c [6.6916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9984]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaZr2Cu]
_chemical_formula_sum '[Ba2 Zr4 Cu2]'
_cell_volume [228.1897]
_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
[
  Ba  Ba0  2  0.4805  0.0000  0.4750  1
  Zr  Zr1  2  0.0142  0.0000  0.9913  1
  Zr  Zr2  2  0.2743  0.0000  0.8707  1
  Cu  Cu3  2  0.2310  0.5000  0.1631  1
]