data_Mn2RuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   131.28
_cell_angle_beta   131.28
_cell_angle_gamma   71.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2RuBr
_chemical_formula_sum   'Mn2 Ru1 Br1'
_cell_volume   53.33
_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  0.0  0.89  0.86  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.89  0.0  0.86  1.0
  Br  Br0  1  0.0  0.0  0.73  1.0

data_Mn2RuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   3.78
_cell_length_c   4.59
_cell_angle_alpha   114.36
_cell_angle_beta   114.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2RuBr
_chemical_formula_sum   'Mn2 Ru1 Br1'
_cell_volume   53.33
_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  0.0  0.0  1.0
  Mn  Mn1  1  0.03  0.89  0.03  1.0
  Ru  Ru2  1  0.14  0.0  0.03  1.0
  Br  Br3  1  0.27  0.0  0.27  1.0

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