data_BaTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.75
_cell_length_b   12.75
_cell_length_c   12.75
_cell_angle_alpha   158.59
_cell_angle_beta   158.59
_cell_angle_gamma   30.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTe3
_chemical_formula_sum   'Ba2 Te6'
_cell_volume   276.13
_cell_formula_units_Z   2
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  0.17  1.0
  Ba  Ba1  1  0.0  0.0  0.43  1.0
  Te  Te2  1  0.0  0.37  0.0  1.0
  Te  Te3  1  0.37  0.0  0.0  1.0
  Te  Te4  1  0.37  0.0  0.15  1.0
  Te  Te5  1  0.0  0.37  0.15  1.0
  Te  Te6  1  0.0  0.0  0.15  1.0
  Te  Te7  1  0.0  0.0  0.45  1.0

data_BaTe3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.7
_cell_length_b   6.7
_cell_length_c   12.75
_cell_angle_alpha   90.0
_cell_angle_beta   105.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTe3
_chemical_formula_sum   'Ba4 Te12'
_cell_volume   552.27
_cell_formula_units_Z   4
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  2  0.17  0.0  0.17  1.0
  Ba  Ba1  2  0.43  0.0  0.43  1.0
  Te  Te2  4  0.32  0.68  0.63  1.0
  Te  Te3  4  0.47  0.32  0.78  1.0
  Te  Te4  2  0.15  0.0  0.15  1.0
  Te  Te5  2  0.45  0.0  0.45  1.0

Ba Ba Te Te Te Te Te Te
Ba Ba Te Te Te Te Te Te 0 6 o o o 1 7 o o o 2 5 o o o 3 4 o o o 