data_Mg2RuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   4.86
_cell_angle_alpha   103.99
_cell_angle_beta   103.99
_cell_angle_gamma   33.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2RuBr
_chemical_formula_sum   'Mg2 Ru1 Br1'
_cell_volume   77.83
_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  0.08  0.0  0.14  1.0
  Mg  Mg2  1  0.39  0.0  0.16  1.0
  Ru  Ru3  1  0.43  0.0  0.59  1.0
  Br  Br0  1  0.1  0.0  0.18  1.0

data_Mg2RuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.86
_cell_length_c   5.51
_cell_angle_alpha   103.99
_cell_angle_beta   106.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2RuBr
_chemical_formula_sum   'Mg2 Ru1 Br1'
_cell_volume   77.83
_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  0.14  0.08  1.0
  Mg  Mg1  1  0.0  0.16  0.39  1.0
  Ru  Ru2  1  0.0  0.59  0.43  1.0
  Br  Br3  1  0.0  0.18  0.1  1.0

Mg Mg Ru Br
Mg Mg Ru Br 0 3 o o o 0 1 o o o 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 