data_Zr7Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   9.96
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   100.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr7Cu
_chemical_formula_sum   'Zr7 Cu1'
_cell_volume   174.46
_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  Zr1  1  0.03  0.49  0.44  1.0
  Zr  Zr2  1  0.02  0.98  0.87  1.0
  Zr  Zr3  1  0.0  0.47  0.31  1.0
  Zr  Zr4  1  0.02  0.0  0.87  1.0
  Zr  Zr5  1  0.0  0.49  0.31  1.0
  Zr  Zr6  1  0.0  0.98  0.0  1.0
  Zr  Zr7  1  0.03  0.47  0.44  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_Zr7Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   5.84
_cell_length_c   9.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr7Cu
_chemical_formula_sum   'Zr7 Cu1'
_cell_volume   174.46
_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  0.0  0.0  0.02  1.0
  Zr  Zr1  1  0.0  0.69  0.51  1.0
  Zr  Zr2  1  0.0  0.69  0.53  1.0
  Zr  Zr3  1  0.97  0.56  0.51  1.0
  Zr  Zr4  1  0.97  0.56  0.53  1.0
  Zr  Zr5  1  0.98  0.13  0.0  1.0
  Zr  Zr6  1  0.98  0.13  0.02  1.0
  Cu  Cu7  1  0.0  0.0  0.0  1.0

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