data_BaAlTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   6.23
_cell_angle_alpha   141.75
_cell_angle_beta   116.57
_cell_angle_gamma   76.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlTe2
_chemical_formula_sum   'Ba1 Al1 Te2'
_cell_volume   130.9
_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
  Ba  Ba1  1  0.0  0.0  0.89  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.04  0.0  0.85  1.0
  Te  Te3  1  0.0  0.28  0.05  1.0

data_BaAlTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   6.23
_cell_length_c   6.23
_cell_angle_alpha   63.43
_cell_angle_beta   70.87
_cell_angle_gamma   70.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlTe2
_chemical_formula_sum   'Ba1 Al1 Te2'
_cell_volume   130.9
_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
  Ba  Ba0  1  0.0  -0.0  0.89  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.0  0.96  0.85  1.0
  Te  Te3  1  0.28  0.0  0.77  1.0

Ba Al Te Te
Ba Al Te Te 0 2 o o o 0 1 o o + 0 3 o o + 2 3 o o + 