data_YTa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   3.41
_cell_length_c   7.93
_cell_angle_alpha   90.0
_cell_angle_beta   102.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTa2Br
_chemical_formula_sum   'Y1 Ta2 Br1'
_cell_volume   92.59
_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
  Y  Y3  1  0.15  0.7  0.05  1.0
  Ta  Ta1  1  0.17  0.7  0.31  1.0
  Ta  Ta2  1  0.41  0.0  0.04  1.0
  Br  Br0  1  0.88  0.0  0.98  1.0

data_YTa2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   3.51
_cell_length_c   7.93
_cell_angle_alpha   102.1
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTa2Br
_chemical_formula_sum   'Y1 Ta2 Br1'
_cell_volume   92.59
_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
  Y  Y0  1  0.3  0.85  0.95  1.0
  Ta  Ta1  1  0.0  0.59  0.96  1.0
  Ta  Ta2  1  0.3  0.83  0.69  1.0
  Br  Br3  1  0.0  0.12  0.02  1.0

Y Ta Ta Br
Y Ta Ta Br 0 3 - + - 0 2 o + o 0 1 o o o 