data_Zr3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   6.1
_cell_angle_alpha   90.0
_cell_angle_beta   106.78
_cell_angle_gamma   99.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Cu
_chemical_formula_sum   'Zr6 Cu2'
_cell_volume   160.13
_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  Zr2  1  0.12  0.85  0.91  1.0
  Zr  Zr3  1  0.12  0.53  0.46  1.0
  Zr  Zr4  1  0.76  0.87  0.73  1.0
  Zr  Zr5  1  0.0  0.0  0.0  1.0
  Zr  Zr6  1  0.88  0.04  0.1  1.0
  Zr  Zr7  1  0.24  0.38  0.37  1.0
  Cu  Cu0  1  0.88  0.72  0.64  1.0
  Cu  Cu1  1  0.76  0.19  0.19  1.0

data_Zr3Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   6.1
_cell_angle_alpha   90.0
_cell_angle_beta   106.78
_cell_angle_gamma   99.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Cu
_chemical_formula_sum   'Zr6 Cu2'
_cell_volume   160.13
_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  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.12  0.53  0.46  1.0
  Zr  Zr2  1  0.12  0.85  0.91  1.0
  Zr  Zr3  1  0.24  0.38  0.37  1.0
  Zr  Zr4  1  0.76  0.87  0.73  1.0
  Zr  Zr5  1  0.88  0.04  0.1  1.0
  Cu  Cu6  1  0.76  0.19  0.19  1.0
  Cu  Cu7  1  0.88  0.72  0.64  1.0

Zr Zr Zr Zr Zr Zr Cu Cu
Zr Zr Zr Zr Zr Zr Cu Cu 0 3 o + + 1 5 o o o 2 6 o o o 3 4 - o o 4 7 o o o 