data_Mn2RuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.89
_cell_angle_alpha   97.54
_cell_angle_beta   97.54
_cell_angle_gamma   39.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2RuBr
_chemical_formula_sum   'Mn2 Ru1 Br1'
_cell_volume   65.78
_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
  Mn  Mn1  1  0.93  0.0  0.67  1.0
  Mn  Mn2  1  0.63  0.0  0.57  1.0
  Ru  Ru3  1  0.12  0.0  0.71  1.0
  Br  Br0  1  0.37  0.0  0.16  1.0

data_Mn2RuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.62
_cell_length_c   4.89
_cell_angle_alpha   97.54
_cell_angle_beta   90.0
_cell_angle_gamma   109.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2RuBr
_chemical_formula_sum   'Mn2 Ru1 Br1'
_cell_volume   65.78
_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
  Mn  Mn0  1  0.0  0.07  0.33  1.0
  Mn  Mn1  1  0.0  0.37  0.43  1.0
  Ru  Ru2  1  0.0  0.88  0.29  1.0
  Br  Br3  1  0.0  0.63  0.84  1.0

Mn Mn Ru Br
Mn Mn Ru Br 0 2 + o o 0 1 o o o 1 3 o o o 2 3 o o + 