data_YTa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   150.58
_cell_angle_beta   136.93
_cell_angle_gamma   53.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTa2Br
_chemical_formula_sum   'Y1 Ta2 Br1'
_cell_volume   86.15
_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
  Y  Y3  1  0.0  0.0  0.7  1.0
  Ta  Ta1  1  0.0  0.34  0.97  1.0
  Ta  Ta2  1  0.62  0.0  0.73  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_YTa2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.68
_cell_length_c   6.37
_cell_angle_alpha   111.54
_cell_angle_beta   104.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTa2Br
_chemical_formula_sum   'Y1 Ta2 Br1'
_cell_volume   86.15
_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
  Y  Y0  1  0.0  0.7  0.7  1.0
  Ta  Ta1  1  0.0  0.73  0.11  1.0
  Ta  Ta2  1  0.66  0.63  0.63  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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