data_ZrRu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   3.06
_cell_angle_alpha   104.93
_cell_angle_beta   104.93
_cell_angle_gamma   116.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRu2Br
_chemical_formula_sum   'Zr1 Ru2 Br1'
_cell_volume   68.15
_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
  Zr  Zr3  1  0.81  0.0  0.0  1.0
  Ru  Ru1  1  0.65  0.28  0.33  1.0
  Ru  Ru2  1  0.65  0.72  0.33  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_ZrRu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.9
_cell_length_c   5.35
_cell_angle_alpha   116.09
_cell_angle_beta   104.93
_cell_angle_gamma   93.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRu2Br
_chemical_formula_sum   'Zr1 Ru2 Br1'
_cell_volume   68.15
_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
  Zr  Zr0  1  0.0  0.0  0.81  1.0
  Ru  Ru1  1  0.05  0.72  0.37  1.0
  Ru  Ru2  1  0.61  0.28  0.93  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Zr Ru Ru Br
Zr Ru Ru Br 0 3 + o o 0 1 o o o 0 2 o - o 0 2 o - - 1 2 o o o 2 3 + + + 