data_Al2NiTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   129.36
_cell_angle_beta   129.36
_cell_angle_gamma   74.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2NiTe
_chemical_formula_sum   'Al2 Ni1 Te1'
_cell_volume   70.01
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.11  0.0  0.96  1.0
  Ni  Ni2  1  0.0  0.0  0.93  1.0
  Te  Te3  1  0.0  0.11  0.96  1.0

data_Al2NiTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   4.93
_cell_angle_alpha   115.32
_cell_angle_beta   115.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2NiTe
_chemical_formula_sum   'Al2 Ni1 Te1'
_cell_volume   70.01
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.96  0.85  0.85  1.0
  Ni  Ni2  1  0.93  0.93  0.93  1.0
  Te  Te3  1  0.85  0.96  0.85  1.0

Al Al Ni Te
Al Al Ni Te 0 2 o o - 1 2 o o o 2 3 o o o 