data_ZrCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.1
_cell_length_b   7.1
_cell_length_c   7.1
_cell_angle_alpha   144.87
_cell_angle_beta   144.87
_cell_angle_gamma   50.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu3
_chemical_formula_sum   'Zr2 Cu6'
_cell_volume   117.96
_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  Zr6  1  0.0  0.0  0.73  1.0
  Zr  Zr7  1  0.0  0.0  0.11  1.0
  Cu  Cu0  1  0.0  0.14  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.59  1.0
  Cu  Cu2  1  0.0  0.0  0.26  1.0
  Cu  Cu3  1  0.0  0.14  0.21  1.0
  Cu  Cu4  1  0.14  0.0  0.21  1.0
  Cu  Cu5  1  0.14  0.0  0.0  1.0

data_ZrCu3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   7.1
_cell_angle_alpha   90.0
_cell_angle_beta   115.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrCu3
_chemical_formula_sum   'Zr4 Cu12'
_cell_volume   235.93
_cell_formula_units_Z   4
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  0.11  0.0  0.11  1.0
  Zr  Zr1  2  0.23  0.5  0.73  1.0
  Cu  Cu2  4  0.14  0.07  0.07  1.0
  Cu  Cu3  4  0.43  0.57  0.86  1.0
  Cu  Cu4  2  0.09  0.5  0.59  1.0
  Cu  Cu5  2  0.26  0.0  0.26  1.0

Zr Zr Cu Cu Cu Cu Cu Cu