data_Zr4Cu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.71
_cell_length_b   11.71
_cell_length_c   11.71
_cell_angle_alpha   163.9
_cell_angle_beta   163.9
_cell_angle_gamma   22.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4Cu3
_chemical_formula_sum   'Zr4 Cu3'
_cell_volume   123.51
_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  Zr3  1  0.0  0.0  0.28  1.0
  Zr  Zr4  1  0.0  0.0  0.56  1.0
  Zr  Zr5  1  0.0  0.0  0.68  1.0
  Zr  Zr6  1  0.0  0.0  0.84  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.12  1.0
  Cu  Cu2  1  0.0  0.0  0.4  1.0

data_Zr4Cu3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   11.71
_cell_angle_alpha   90.0
_cell_angle_beta   101.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr4Cu3
_chemical_formula_sum   'Zr8 Cu6'
_cell_volume   247.01
_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  0.06  0.5  0.56  1.0
  Zr  Zr1  2  0.18  0.5  0.68  1.0
  Zr  Zr2  2  0.28  0.0  0.28  1.0
  Zr  Zr3  2  0.34  0.5  0.84  1.0
  Cu  Cu4  2  0.0  0.0  0.0  1.0
  Cu  Cu5  2  0.12  0.0  0.12  1.0
  Cu  Cu6  2  0.4  0.0  0.4  1.0

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