data_BaMnGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMnGe2
_chemical_formula_sum   'Ba1 Mn1 Ge2'
_cell_volume   96.36
_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
  Ba  Ba0  1  0.46  0.46  0.46  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.82  0.82  0.82  1.0
  Ge  Ge2  1  0.64  0.64  0.64  1.0

data_BaMnGe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaMnGe2
_chemical_formula_sum   'Ba3 Mn3 Ge6'
_cell_volume   289.08
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Ba  Ba0  3  0.0  0.0  0.54  1.0
  Mn  Mn1  3  0.0  0.0  -0.0  1.0
  Ge  Ge2  3  0.0  0.0  0.18  1.0
  Ge  Ge3  3  0.0  0.0  0.36  1.0

Ba Mn Ge Ge
Ba Mn Ge Ge 0 3 o o o 1 2 - - - 2 3 o o o 
BaMnGe2 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 1-coordinate geometry to three equivalent Mn(1), one Ge(2), and three equivalent Ge(1) atoms. All Ba(1)-Mn(1) bond lengths are 3.36 Å. The Ba(1)-Ge(2) bond length is 2.28 Å. All Ba(1)-Ge(1) bond lengths are 2.99 Å. Mn(1) is bonded in a 7-coordinate geometry to three equivalent Ba(1), one Ge(1), and three equivalent Ge(2) atoms. The Mn(1)-Ge(1) bond length is 2.28 Å. All Mn(1)-Ge(2) bond lengths are 2.99 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to three equivalent Ba(1), one Mn(1), and one Ge(2) atom to form distorted corner-sharing GeBa3MnGe trigonal bipyramids. The Ge(1)-Ge(2) bond length is 2.28 Å. In the second Ge site, Ge(2) is bonded in a distorted single-bond geometry to one Ba(1), three equivalent Mn(1), and one Ge(1) atom.