data_Zr2TeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   5.82
_cell_angle_alpha   143.81
_cell_angle_beta   135.58
_cell_angle_gamma   58.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TeRu
_chemical_formula_sum   'Zr2 Te1 Ru1'
_cell_volume   80.74
_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  0.12  1.0
  Zr  Zr3  1  0.0  0.2  0.29  1.0
  Te  Te1  1  0.81  0.0  0.84  1.0
  Ru  Ru0  1  0.0  0.0  0.06  1.0

data_Zr2TeRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   4.4
_cell_length_c   5.82
_cell_angle_alpha   112.21
_cell_angle_beta   108.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TeRu
_chemical_formula_sum   'Zr2 Te1 Ru1'
_cell_volume   80.74
_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  0.12  0.12  1.0
  Zr  Zr1  1  0.8  0.09  0.09  1.0
  Te  Te2  1  0.0  0.84  0.03  1.0
  Ru  Ru3  1  0.0  0.06  0.06  1.0

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