data_[Zr6Cu1O1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0971]
_cell_length_b [5.7384]
_cell_length_c [5.9099]
_cell_angle_alpha [81.1081]
_cell_angle_beta [66.4024]
_cell_angle_gamma [89.3918]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zr6CuO]
_chemical_formula_sum '[Zr6 Cu1 O1]'
_cell_volume [156.2510]
_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  2  0.0716  0.7823  0.3519  1.0
  Zr  Zr1  2  0.2411  0.3308  0.0077  1.0
  Zr  Zr2  2  0.4042  0.8674  0.7435  1.0
  Cu  Cu3  1  0.5000  0.5000  0.5000  1.0
  O  O4  1  0.0000  0.0000  0.0000  1.0
]