data_ZnRuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   6.01
_cell_angle_alpha   143.41
_cell_angle_beta   143.41
_cell_angle_gamma   52.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnRuBr2
_chemical_formula_sum   'Zn1 Ru1 Br2'
_cell_volume   76.78
_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  Ru2  1  0.0  0.89  0.69  1.0
  Br  Br0  1  0.89  0.0  0.69  1.0
  Br  Br1  1  0.0  0.0  0.39  1.0

data_ZnRuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   6.01
_cell_angle_alpha   108.29
_cell_angle_beta   108.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnRuBr2
_chemical_formula_sum   'Zn1 Ru1 Br2'
_cell_volume   76.78
_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  0.19  0.89  0.19  1.0
  Br  Br2  1  0.31  0.0  0.19  1.0
  Br  Br3  1  0.61  0.0  0.61  1.0

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