data_Zr8Co3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   9.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr8Co3Cu
_chemical_formula_sum   'Zr8 Co3 Cu1'
_cell_volume   227.57
_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  1  0.36  0.7  0.79  1.0
  Zr  Zr1  1  0.36  0.3  0.36  1.0
  Zr  Zr2  1  0.36  0.7  0.75  1.0
  Zr  Zr3  1  0.36  0.3  0.31  1.0
  Zr  Zr4  1  0.06  0.24  0.21  1.0
  Zr  Zr5  1  0.37  0.24  0.9  1.0
  Zr  Zr6  1  0.37  0.76  0.21  1.0
  Zr  Zr7  1  0.06  0.76  0.9  1.0
  Co  Co8  1  0.72  0.0  0.0  1.0
  Co  Co9  1  0.72  0.0  0.55  1.0
  Co  Co10  1  0.0  0.0  0.0  1.0
  Cu  Cu11  1  0.0  0.0  0.55  1.0

data_Zr8Co3Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   9.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr8Co3Cu
_chemical_formula_sum   'Zr8 Co3 Cu1'
_cell_volume   227.57
_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  1  0.06  0.24  0.21  1.0
  Zr  Zr1  1  0.06  0.76  0.9  1.0
  Zr  Zr2  1  0.36  0.3  0.31  1.0
  Zr  Zr3  1  0.36  0.3  0.36  1.0
  Zr  Zr4  1  0.36  0.7  0.75  1.0
  Zr  Zr5  1  0.36  0.7  0.79  1.0
  Zr  Zr6  1  0.37  0.24  0.9  1.0
  Zr  Zr7  1  0.37  0.76  0.21  1.0
  Co  Co8  1  0.0  0.0  0.0  1.0
  Co  Co9  1  0.72  0.0  0.0  1.0
  Co  Co10  1  0.72  0.0  0.55  1.0
  Cu  Cu11  1  0.0  0.0  0.55  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Co Co Co Cu
Zr Zr Zr Zr Zr Zr Zr Zr Co Co Co Cu 0 2 o o o 0 7 o o o 1 3 o o o 1 4 o o o 1 6 o o o 3 4 o o o 3 6 o - o 3 6 o o o 4 6 o o o 5 10 o o + 5 7 o - o 6 8 o + o 7 10 o + + 8 10 + o o 9 11 + o o 