data_MgRu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   4.69
_cell_length_c   4.67
_cell_angle_alpha   90.0
_cell_angle_beta   91.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRu2Br
_chemical_formula_sum   'Mg1 Ru2 Br1'
_cell_volume   69.25
_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
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.06  0.34  0.08  1.0
  Ru  Ru3  1  0.98  0.34  0.59  1.0
  Br  Br0  1  0.52  0.0  0.34  1.0

data_MgRu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.67
_cell_length_c   4.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRu2Br
_chemical_formula_sum   'Mg1 Ru2 Br1'
_cell_volume   69.25
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.02  0.41  0.66  1.0
  Ru  Ru2  1  0.94  0.92  0.66  1.0
  Br  Br3  1  0.48  0.66  0.0  1.0

Mg Ru Ru Br