data_Zr3Cu5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.64
_cell_length_b   7.64
_cell_length_c   7.64
_cell_angle_alpha   33.56
_cell_angle_beta   33.56
_cell_angle_gamma   33.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Cu5
_chemical_formula_sum   'Zr3 Cu5'
_cell_volume   121.49
_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  Zr5  1  0.0  0.0  0.11  1.0
  Zr  Zr6  1  0.0  0.0  0.21  1.0
  Zr  Zr7  1  0.0  0.0  0.91  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.7  1.0
  Cu  Cu2  1  0.0  0.0  0.4  1.0
  Cu  Cu3  1  0.0  0.0  0.81  1.0
  Cu  Cu4  1  0.0  0.0  0.51  1.0

data_Zr3Cu5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.64
_cell_length_b   4.41
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   109.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr3Cu5
_chemical_formula_sum   'Zr6 Cu10'
_cell_volume   242.97
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.09  1.0
  Zr  Zr1  2  0.0  0.0  0.79  1.0
  Zr  Zr2  2  0.0  0.0  0.89  1.0
  Cu  Cu3  2  0.0  0.0  0.0  1.0
  Cu  Cu4  2  0.0  0.0  0.19  1.0
  Cu  Cu5  2  0.0  0.0  0.3  1.0
  Cu  Cu6  2  0.0  0.0  0.49  1.0
  Cu  Cu7  2  0.0  0.0  0.6  1.0

Zr Zr Zr Cu Cu Cu Cu Cu