data_CoRu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoRu2Br
_chemical_formula_sum   'Co1 Ru2 Br1'
_cell_volume   60.0
_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
  Co  Co1  1  0.0  0.0  0.47  1.0
  Ru  Ru2  1  0.45  0.45  0.14  1.0
  Ru  Ru3  1  0.0  0.0  0.64  1.0
  Br  Br0  1  0.45  0.45  0.62  1.0

data_CoRu2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CoRu2Br
_chemical_formula_sum   'Co2 Ru4 Br2'
_cell_volume   120.0
_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  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Co  Co0  2  0.0  0.0  0.47  1.0
  Ru  Ru1  2  0.0  0.0  0.64  1.0
  Ru  Ru2  2  0.45  0.0  0.14  1.0
  Br  Br3  2  0.45  0.0  0.62  1.0

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