data_TbH2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   27.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbH2Br
_chemical_formula_sum   'Tb2 H4 Br2'
_cell_volume   334.29
_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
  Tb  Tb0  1  0.67  0.33  0.44  1.0
  Tb  Tb1  1  0.33  0.67  0.56  1.0
  H  H2  1  0.67  0.33  0.52  1.0
  H  H3  1  0.33  0.67  0.48  1.0
  H  H4  1  0.0  0.0  0.45  1.0
  H  H5  1  0.0  0.0  0.55  1.0
  Br  Br6  1  0.33  0.67  0.37  1.0
  Br  Br7  1  0.67  0.33  0.63  1.0

Tb Tb H H H H Br Br 0 4 o o o 0 4 + o o 0 4 + + o 0 3 o o o 0 3 o - o 0 3 + o o 0 2 o o o 0 6 + o o 0 6 o o o 0 6 o - o 1 2 - o o 1 2 o o o 1 2 o + o 1 5 o + o 1 5 o o o 1 5 + + o 1 3 o o o 1 7 o o o 1 7 o + o 1 7 - o o 2 5 o o o 2 5 + o o 2 5 + + o 2 3 o o o 2 3 o - o 2 3 + o o 2 7 o o o 3 4 o + o 3 4 o o o 3 4 + + o 3 6 o o o 4 6 o - o 4 6 o o o 4 6 - - o 5 7 o o o 5 7 - o o 5 7 - - o 
data_TbH2Br
_symmetry_space_group_name_H-M   P-3m1
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   27.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   164
_chemical_formula_structural   TbH2Br
_chemical_formula_sum   'Tb2 H4 Br2'
_cell_volume   334.29
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x-y, z'
  4  'y, -x+y, -z'
  5  '-x+y, -x, z'
  6  'x-y, x, -z'
  7  'y, x, -z'
  8  '-y, -x, z'
  9  'x-y, -y, -z'
  10  '-x+y, y, z'
  11  '-x, -x+y, -z'
  12  'x, 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
  Tb  Tb0  2  0.33  0.67  0.56  1.0
  H  H1  2  0.0  0.0  0.45  1.0
  H  H2  2  0.33  0.67  0.48  1.0
  Br  Br3  2  0.33  0.67  0.37  1.0
