data_Ba2TaTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   121.5
_cell_angle_beta   121.5
_cell_angle_gamma   87.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TaTe
_chemical_formula_sum   'Ba2 Ta1 Te1'
_cell_volume   148.58
_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  0.93  0.0  0.17  1.0
  Ba  Ba1  1  0.0  0.93  0.17  1.0
  Ta  Ta2  1  0.0  0.0  0.33  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

data_Ba2TaTe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.28
_cell_length_b   8.28
_cell_length_c   5.99
_cell_angle_alpha   90.0
_cell_angle_beta   133.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2TaTe
_chemical_formula_sum   'Ba4 Ta2 Te2'
_cell_volume   297.16
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.04  0.04  0.24  1.0
  Ta  Ta1  2  0.0  0.0  0.33  1.0
  Te  Te2  2  0.0  0.0  0.0  1.0

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