data_BaSrTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72
_cell_length_b   6.72
_cell_length_c   6.72
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSrTe4
_chemical_formula_sum   'Ba1 Sr1 Te4'
_cell_volume   214.72
_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  0.13  0.13  0.13  1.0
  Sr  Sr1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.94  0.94  0.56  1.0
  Te  Te3  1  0.94  0.56  0.94  1.0
  Te  Te4  1  0.56  0.94  0.94  1.0
  Te  Te5  1  0.56  0.56  0.56  1.0

data_BaSrTe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.72
_cell_length_b   6.72
_cell_length_c   16.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaSrTe4
_chemical_formula_sum   'Ba3 Sr3 Te12'
_cell_volume   644.16
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.87  1.0
  Sr  Sr1  3  0.0  0.0  0.0  1.0
  Te  Te2  9  0.21  0.41  0.85  1.0
  Te  Te3  3  0.0  0.0  0.44  1.0

Ba Sr Te Te Te Te
Ba Sr Te Te Te Te 0 1 o o o 0 2 - - o 0 3 - o - 0 4 o - - 0 5 o o - 0 5 o - o 0 5 - o o 1 5 o - - 1 5 - o - 1 5 - - o 2 3 o o o 2 4 o o o 2 5 + o o 2 5 o + o 2 5 o o o 3 4 o o o 3 5 + o o 3 5 o o + 3 5 o o o 4 5 o + o 4 5 o o + 4 5 o o o 