data_Zr2CuRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   7.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CuRu
_chemical_formula_sum   'Zr2 Cu1 Ru1'
_cell_volume   71.6
_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  0.32  1.0
  Zr  Zr3  1  0.14  0.0  0.17  1.0
  Cu  Cu0  1  0.0  0.0  0.31  1.0
  Ru  Ru1  1  0.14  0.0  0.95  1.0

data_Zr2CuRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   7.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CuRu
_chemical_formula_sum   'Zr2 Cu1 Ru1'
_cell_volume   71.6
_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  0.32  1.0
  Zr  Zr1  1  0.14  0.0  0.17  1.0
  Cu  Cu2  1  0.0  0.0  0.31  1.0
  Ru  Ru3  1  0.14  0.0  0.95  1.0

Zr Zr Cu Ru
Zr Zr Cu Ru 0 2 o o o 0 1 o o o 1 2 o o o 1 3 o o - 