data_MgRuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   7.71
_cell_angle_alpha   101.48
_cell_angle_beta   101.48
_cell_angle_gamma   41.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRuBr2
_chemical_formula_sum   'Mg1 Ru1 Br2'
_cell_volume   110.65
_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  Mg2  1  0.47  0.0  0.35  1.0
  Ru  Ru3  1  0.06  0.0  0.22  1.0
  Br  Br0  1  0.49  0.0  0.75  1.0
  Br  Br1  1  0.67  0.0  0.97  1.0

data_MgRuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   4.69
_cell_length_c   7.71
_cell_angle_alpha   101.48
_cell_angle_beta   90.0
_cell_angle_gamma   110.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRuBr2
_chemical_formula_sum   'Mg1 Ru1 Br2'
_cell_volume   110.65
_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  0.53  0.65  1.0
  Ru  Ru1  1  0.0  0.94  0.78  1.0
  Br  Br2  1  0.0  0.33  0.03  1.0
  Br  Br3  1  0.0  0.51  0.25  1.0

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