data_Zr2InRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   138.81
_cell_angle_beta   125.26
_cell_angle_gamma   70.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2InRu
_chemical_formula_sum   'Zr2 In1 Ru1'
_cell_volume   80.86
_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  0.88  0.0  0.88  1.0
  Zr  Zr3  1  0.0  0.46  0.48  1.0
  In  In0  1  0.0  0.0  0.36  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0

data_Zr2InRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   4.92
_cell_length_c   5.35
_cell_angle_alpha   117.37
_cell_angle_beta   110.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2InRu
_chemical_formula_sum   'Zr2 In1 Ru1'
_cell_volume   80.86
_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  0.52  0.98  0.98  1.0
  Zr  Zr1  1  1.0  0.12  1.0  1.0
  In  In2  1  0.64  0.64  0.64  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

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