data_Ba2TaTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71
_cell_length_b   6.71
_cell_length_c   6.02
_cell_angle_alpha   108.06
_cell_angle_beta   108.06
_cell_angle_gamma   32.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TaTe
_chemical_formula_sum   'Ba2 Ta1 Te1'
_cell_volume   138.15
_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  0.26  0.0  0.34  1.0
  Ba  Ba1  1  0.51  0.0  0.96  1.0
  Ta  Ta2  1  0.88  0.0  0.84  1.0
  Te  Te3  1  0.77  0.0  0.4  1.0

data_Ba2TaTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   6.02
_cell_length_c   6.71
_cell_angle_alpha   108.06
_cell_angle_beta   106.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TaTe
_chemical_formula_sum   'Ba2 Ta1 Te1'
_cell_volume   138.15
_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  0.34  0.26  1.0
  Ba  Ba1  1  0.0  0.96  0.51  1.0
  Ta  Ta2  1  0.0  0.84  0.88  1.0
  Te  Te3  1  0.0  0.4  0.77  1.0

Ba Ba Ta Te
Ba Ba Ta Te 0 2 - o - 0 0 + - o 0 3 - o o 0 3 o o o 0 1 o o - 0 1 o o o 1 2 o o o 1 3 o o + 2 3 o o o 