data_ZrCr2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.34
_cell_length_b   9.34
_cell_length_c   9.34
_cell_angle_alpha   16.87
_cell_angle_beta   16.87
_cell_angle_gamma   16.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCr2Ru
_chemical_formula_sum   'Zr1 Cr2 Ru1'
_cell_volume   59.82
_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  Zr3  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.0  0.0  0.66  1.0
  Cr  Cr1  1  0.0  0.0  0.95  1.0
  Ru  Ru2  1  0.0  0.0  0.8  1.0

data_ZrCr2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.75
_cell_length_b   2.74
_cell_length_c   9.34
_cell_angle_alpha   90.0
_cell_angle_beta   99.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrCr2Ru
_chemical_formula_sum   'Zr2 Cr4 Ru2'
_cell_volume   119.63
_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  0.0  0.0  0.0  1.0
  Cr  Cr1  2  -0.0  0.0  0.34  1.0
  Cr  Cr2  2  -0.0  0.0  0.05  1.0
  Ru  Ru3  2  -0.0  0.0  0.2  1.0

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