data_BTeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.82
_cell_length_b   3.19
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   108.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BTeIr2
_chemical_formula_sum   'B1 Te1 Ir2'
_cell_volume   63.15
_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
  B  B0  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.06  0.0  0.59  1.0
  Ir  Ir1  1  0.22  0.6  0.17  1.0
  Ir  Ir2  1  0.91  0.6  0.01  1.0

data_BTeIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   3.82
_cell_length_c   5.44
_cell_angle_alpha   108.16
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BTeIr2
_chemical_formula_sum   'B1 Te1 Ir2'
_cell_volume   63.15
_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
  B  B0  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.0  0.94  0.41  1.0
  Ir  Ir2  1  0.4  0.09  0.99  1.0
  Ir  Ir3  1  0.4  0.78  0.83  1.0

B Te Ir Ir
B Te Ir Ir 0 3 - - o 0 1 o o o 0 1 o o - 1 3 - - o 1 3 - - + 1 3 - o + 1 2 o - o 1 2 o - + 1 2 o o o 1 1 o + o 2 3 - o o 