data_BaTaMn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaMn3
_chemical_formula_sum   'Ba1 Ta1 Mn3'
_cell_volume   125.78
_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
  Ba  Ba3  1  0.0  0.0  0.0  1.0
  Ta  Ta4  1  0.51  0.51  0.51  1.0
  Mn  Mn0  1  0.51  0.0  0.51  1.0
  Mn  Mn1  1  0.51  0.51  0.0  1.0
  Mn  Mn2  1  0.0  0.51  0.51  1.0

data_BaTaMn3
_symmetry_space_group_name_H-M   Pm-3m
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   221
_chemical_formula_structural   BaTaMn3
_chemical_formula_sum   'Ba1 Ta1 Mn3'
_cell_volume   125.78
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
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  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.5  0.5  0.5  1.0
  Mn  Mn2  3  0.0  0.5  0.5  1.0

Ba Ta Mn Mn Mn
BaTaMn3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ba(1) is bonded to twelve equivalent Mn(1) atoms to form BaMn12 cuboctahedra that share corners with twelve equivalent Ba(1)Mn12 cuboctahedra, faces with six equivalent Ba(1)Mn12 cuboctahedra, and faces with eight equivalent Ta(1)Mn6 octahedra. There are a spread of Ba(1)-Mn(1) bond distances ranging from 3.51-3.58 Å. Ta(1) is bonded to six equivalent Mn(1) atoms to form TaMn6 octahedra that share corners with six equivalent Ta(1)Mn6 octahedra and faces with eight equivalent Ba(1)Mn12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.48 Å) and three longer (2.53 Å) Ta(1)-Mn(1) bond lengths. Mn(1) is bonded to four equivalent Ba(1) and two equivalent Ta(1) atoms to form a mixture of distorted edge, face, and corner-sharing MnBa4Ta2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.