data_Cr2RuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   4.5
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   97.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2RuBr
_chemical_formula_sum   'Cr2 Ru1 Br1'
_cell_volume   66.37
_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
  Cr  Cr1  1  0.96  0.25  0.06  1.0
  Cr  Cr2  1  0.3  0.0  0.32  1.0
  Ru  Ru3  1  0.83  0.25  0.89  1.0
  Br  Br0  1  0.54  0.0  0.07  1.0

data_Cr2RuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.5
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   97.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2RuBr
_chemical_formula_sum   'Cr2 Ru1 Br1'
_cell_volume   66.37
_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
  Cr  Cr0  1  0.3  0.0  0.32  1.0
  Cr  Cr1  1  0.96  0.25  0.06  1.0
  Ru  Ru2  1  0.83  0.25  0.89  1.0
  Br  Br3  1  0.54  0.0  0.07  1.0

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