data_ZrTeRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.48
_cell_length_b   8.48
_cell_length_c   8.48
_cell_angle_alpha   21.9
_cell_angle_beta   21.9
_cell_angle_gamma   21.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTeRu2
_chemical_formula_sum   'Zr1 Te1 Ru2'
_cell_volume   74.46
_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
  Te  Te2  1  0.0  0.0  0.42  1.0
  Ru  Ru0  1  0.0  0.0  0.23  1.0
  Ru  Ru1  1  0.0  0.0  0.6  1.0

data_ZrTeRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.58
_cell_length_b   3.22
_cell_length_c   8.48
_cell_angle_alpha   90.0
_cell_angle_beta   102.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTeRu2
_chemical_formula_sum   'Zr2 Te2 Ru4'
_cell_volume   148.92
_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
  Te  Te1  2  0.0  0.0  0.58  1.0
  Ru  Ru2  2  0.0  0.0  0.77  1.0
  Ru  Ru3  2  0.0  0.0  0.4  1.0

Zr Te Ru Ru
Zr Te Ru Ru 0 2 o o o 1 2 o o o 1 3 o o o 