data_Zr2TeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   134.82
_cell_angle_beta   124.73
_cell_angle_gamma   74.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TeRu
_chemical_formula_sum   'Zr2 Te1 Ru1'
_cell_volume   80.0
_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  1.0  0.0  0.95  1.0
  Zr  Zr3  1  0.0  0.41  0.2  1.0
  Te  Te1  1  0.0  0.0  0.15  1.0
  Ru  Ru0  1  0.0  0.0  0.0  1.0

data_Zr2TeRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.0
_cell_length_b   4.82
_cell_length_c   5.2
_cell_angle_alpha   117.63
_cell_angle_beta   112.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TeRu
_chemical_formula_sum   'Zr2 Te1 Ru1'
_cell_volume   80.0
_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  0.05  0.05  0.05  1.0
  Zr  Zr1  1  0.8  0.21  0.21  1.0
  Te  Te2  1  0.85  0.85  0.85  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

Zr Zr Te Ru