data_ZrFeCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   150.01
_cell_angle_beta   150.01
_cell_angle_gamma   42.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFeCu
_chemical_formula_sum   'Zr1 Fe1 Cu1'
_cell_volume   45.9
_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  Zr2  1  0.0  0.0  0.09  1.0
  Fe  Fe1  1  0.0  0.0  0.71  1.0
  Cu  Cu0  1  0.0  0.0  0.39  1.0

data_ZrFeCu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   111.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrFeCu
_chemical_formula_sum   'Zr2 Fe2 Cu2'
_cell_volume   91.79
_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  0.09  0.0  0.09  1.0
  Fe  Fe1  2  0.21  0.5  0.71  1.0
  Cu  Cu2  2  0.39  0.0  0.39  1.0

Zr Fe Cu