data_Zr3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   4.94
_cell_angle_alpha   114.07
_cell_angle_beta   114.07
_cell_angle_gamma   32.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Cu
_chemical_formula_sum   'Zr3 Cu1'
_cell_volume   82.26
_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  0.65  0.0  0.99  1.0
  Zr  Zr2  1  0.58  0.0  0.24  1.0
  Zr  Zr3  1  0.51  0.0  0.48  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_Zr3Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.94
_cell_length_c   5.86
_cell_angle_alpha   114.07
_cell_angle_beta   106.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Cu
_chemical_formula_sum   'Zr3 Cu1'
_cell_volume   82.26
_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  0.24  0.58  1.0
  Zr  Zr1  1  0.0  0.48  0.51  1.0
  Zr  Zr2  1  0.0  0.99  0.65  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0

Zr Zr Zr Cu