data_Zr2InRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   136.22
_cell_angle_beta   136.22
_cell_angle_gamma   63.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2InRu
_chemical_formula_sum   'Zr2 In1 Ru1'
_cell_volume   79.19
_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  0.06  0.34  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  In  In0  1  0.06  0.0  0.34  1.0
  Ru  Ru1  1  0.0  0.0  0.68  1.0

data_Zr2InRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   5.51
_cell_angle_alpha   111.89
_cell_angle_beta   111.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2InRu
_chemical_formula_sum   'Zr2 In1 Ru1'
_cell_volume   79.19
_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  0.0  1.0
  Zr  Zr1  1  0.71  0.06  0.71  1.0
  In  In2  1  0.66  0.0  0.71  1.0
  Ru  Ru3  1  0.32  0.0  0.32  1.0

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