data_B9TeP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27
_cell_length_b   5.51
_cell_length_c   9.86
_cell_angle_alpha   90.0
_cell_angle_beta   100.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B9TeP
_chemical_formula_sum   'B18 Te2 P2'
_cell_volume   228.35
_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
  B  B0  1  0.2  0.13  0.08  1.0
  B  B1  1  0.35  0.38  0.63  1.0
  B  B2  1  0.35  0.13  0.51  1.0
  B  B3  1  0.2  0.38  0.19  1.0
  B  B4  1  0.32  0.13  0.98  1.0
  B  B5  1  0.23  0.38  0.72  1.0
  B  B6  1  0.88  0.08  0.73  1.0
  B  B7  1  0.67  0.32  0.97  1.0
  B  B8  1  0.67  0.43  0.97  1.0
  B  B9  1  0.88  0.19  0.73  1.0
  B  B10  1  0.26  0.11  0.94  1.0
  B  B11  1  0.29  0.87  0.77  1.0
  B  B12  1  0.29  0.4  0.77  1.0
  B  B13  1  0.26  0.65  0.94  1.0
  B  B14  1  0.37  0.27  0.73  1.0
  B  B15  1  0.18  0.51  0.97  1.0
  B  B16  1  0.18  0.25  0.97  1.0
  B  B17  1  0.37  0.0  0.73  1.0
  Te  Te20  1  0.61  0.13  0.77  1.0
  Te  Te21  1  0.94  0.38  0.94  1.0
  P  P18  1  0.46  0.13  0.02  1.0
  P  P19  1  0.09  0.38  0.68  1.0

data_B9TeP
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.27
_cell_length_b   5.51
_cell_length_c   9.86
_cell_angle_alpha   90.0
_cell_angle_beta   100.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   B9TeP
_chemical_formula_sum   'B18 Te2 P2'
_cell_volume   228.35
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  B  B0  2  0.01  0.15  0.42  1.0
  B  B1  2  0.01  0.61  0.42  1.0
  B  B2  2  0.05  0.88  0.63  1.0
  B  B3  2  0.07  0.12  0.27  1.0
  B  B4  2  0.07  0.88  0.16  1.0
  B  B5  2  0.09  0.01  0.38  1.0
  B  B6  2  0.09  0.75  0.38  1.0
  B  B7  2  0.4  0.18  0.62  1.0
  B  B8  2  0.4  0.07  0.62  1.0
  Te  Te9  2  0.34  0.88  0.41  1.0
  P  P10  2  0.19  0.88  0.67  1.0

B B B B B B B B B B B B B B B B B B Te Te P P