data_ZrMnCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   143.45
_cell_angle_beta   141.3
_cell_angle_gamma   54.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMnCu
_chemical_formula_sum   'Zr1 Mn1 Cu1'
_cell_volume   48.41
_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  1.0  1.0
  Mn  Mn1  1  0.0  0.0  0.93  1.0
  Cu  Cu0  1  0.0  0.0  0.11  1.0

data_ZrMnCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   3.36
_cell_length_c   5.08
_cell_angle_alpha   109.35
_cell_angle_beta   108.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMnCu
_chemical_formula_sum   'Zr1 Mn1 Cu1'
_cell_volume   48.41
_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  1.0  1.0  1.0
  Mn  Mn1  1  0.0  0.93  0.93  1.0
  Cu  Cu2  1  0.0  0.11  0.11  1.0

Zr Mn Cu
Zr Mn Cu 0 1 o o o 0 2 o o + 