data_ZnRu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   5.02
_cell_angle_alpha   101.18
_cell_angle_beta   101.18
_cell_angle_gamma   38.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnRu2Br
_chemical_formula_sum   'Zn1 Ru2 Br1'
_cell_volume   61.7
_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
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.08  0.0  0.16  1.0
  Ru  Ru2  1  0.36  0.0  0.75  1.0
  Br  Br0  1  0.72  0.0  0.46  1.0

data_ZnRu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.49
_cell_length_c   5.02
_cell_angle_alpha   101.18
_cell_angle_beta   90.0
_cell_angle_gamma   109.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnRu2Br
_chemical_formula_sum   'Zn1 Ru2 Br1'
_cell_volume   61.7
_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
  Zn  Zn0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.64  0.25  1.0
  Ru  Ru2  1  0.0  0.92  0.84  1.0
  Br  Br3  1  0.0  0.28  0.54  1.0

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