data_Sr4MnRuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86
_cell_length_b   6.86
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   131.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr4MnRuO8
_chemical_formula_sum   'Sr4 Mn1 Ru1 O8'
_cell_volume   199.8
_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
  Sr  Sr0  1  0.83  0.47  0.83  1.0
  Sr  Sr1  1  0.83  0.2  0.0  1.0
  Sr  Sr2  1  0.83  0.8  0.0  1.0
  Sr  Sr3  1  0.83  0.53  0.83  1.0
  Mn  Mn4  1  0.0  0.0  0.0  1.0
  Ru  Ru5  1  0.83  0.0  0.83  1.0
  O  O6  1  0.44  0.0  0.44  1.0
  O  O7  1  0.22  0.0  0.22  1.0
  O  O8  1  0.22  0.0  0.44  1.0
  O  O9  1  0.44  0.0  0.22  1.0
  O  O10  1  0.83  0.02  0.83  1.0
  O  O11  1  0.83  0.72  0.0  1.0
  O  O12  1  0.83  0.28  0.0  1.0
  O  O13  1  0.83  0.98  0.83  1.0

data_Sr4MnRuO8
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   6.86
_cell_angle_alpha   90.0
_cell_angle_beta   114.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr4MnRuO8
_chemical_formula_sum   'Sr4 Mn1 Ru1 O8'
_cell_volume   199.8
_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
  Sr  Sr0  1  0.2  0.0  0.37  1.0
  Sr  Sr1  1  0.47  0.17  0.64  1.0
  Sr  Sr2  1  0.53  0.17  0.71  1.0
  Sr  Sr3  1  0.8  0.0  0.98  1.0
  Mn  Mn4  1  0.0  0.0  0.0  1.0
  Ru  Ru5  1  0.0  0.17  0.17  1.0
  O  O6  1  0.0  0.56  0.56  1.0
  O  O7  1  0.0  0.56  0.78  1.0
  O  O8  1  0.0  0.78  0.56  1.0
  O  O9  1  0.0  0.78  0.78  1.0
  O  O10  1  0.02  0.17  0.19  1.0
  O  O11  1  0.28  0.0  0.45  1.0
  O  O12  1  0.72  0.0  0.89  1.0
  O  O13  1  0.98  0.17  0.15  1.0

Sr Sr Sr Sr Mn Ru O O O O O O O O
Sr4MnRuO8 crystallizes in the triclinic P1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 2-coordinate geometry to one Sr(4), one O(1), and one O(7) atom. The Sr(1)-Sr(4) bond length is 0.46 Å. The Sr(1)-O(1) bond length is 3.30 Å. The Sr(1)-O(7) bond length is 1.61 Å. In the second Sr site, Sr(2) is bonded in a distorted bent 150 degrees geometry to one O(4), one O(5), and one O(7) atom. The Sr(2)-O(4) bond length is 2.37 Å. The Sr(2)-O(5) bond length is 1.55 Å. The Sr(2)-O(7) bond length is 0.57 Å. In the third Sr site, Sr(3) is bonded in a 3-coordinate geometry to one Mn(1), one O(6), and one O(8) atom. The Sr(3)-Mn(1) bond length is 1.05 Å. The Sr(3)-O(6) bond length is 0.57 Å. The Sr(3)-O(8) bond length is 1.55 Å. In the fourth Sr site, Sr(4) is bonded in a 2-coordinate geometry to one Sr(1), one O(3), and one O(6) atom. The Sr(4)-O(3) bond length is 3.30 Å. The Sr(4)-O(6) bond length is 1.61 Å. Mn(1) is bonded in a 3-coordinate geometry to one Sr(3), one O(2), and one O(8) atom. The Mn(1)-O(2) bond length is 1.91 Å. The Mn(1)-O(8) bond length is 1.46 Å. Ru(1) is bonded in a linear geometry to one O(5) and one O(8) atom. The Ru(1)-O(5) bond length is 0.13 Å. The Ru(1)-O(8) bond length is 0.13 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Sr(1), one O(3), and one O(4) atom. The O(1)-O(3) bond length is 1.55 Å. The O(1)-O(4) bond length is 1.28 Å. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Mn(1), one O(3), and one O(4) atom. The O(2)-O(3) bond length is 1.28 Å. The O(2)-O(4) bond length is 1.55 Å. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Sr(4), one O(1), and one O(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Sr(2), one O(1), and one O(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Sr(2) and one Ru(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Sr(3) and one Sr(4) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Sr(1) and one Sr(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Sr(3), one Mn(1), and one Ru(1) atom.