data_BaMgNiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMgNiSn
_chemical_formula_sum   'Ba1 Mg1 Ni1 Sn1'
_cell_volume   95.47
_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  0.81  0.81  0.81  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.63  0.63  0.63  1.0
  Sn  Sn3  1  0.44  0.44  0.44  1.0

data_BaMgNiSn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   12.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaMgNiSn
_chemical_formula_sum   'Ba3 Mg3 Ni3 Sn3'
_cell_volume   286.42
_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  0.19  1.0
  Mg  Mg1  3  0.0  0.0  0.0  1.0
  Ni  Ni2  3  0.0  0.0  0.37  1.0
  Sn  Sn3  3  0.0  0.0  0.56  1.0

Ba Mg Ni Sn
Ba Mg Ni Sn 0 2 o o o 0 1 + + + 0 3 + o o 0 3 o + o 0 3 o o + 1 2 - - o 1 2 - o - 1 2 o - - 2 3 o o o 
BaMgNiSn crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 5-coordinate geometry to one Mg(1), one Ni(1), and three equivalent Sn(1) atoms. The Ba(1)-Mg(1) bond length is 2.34 Å. The Ba(1)-Ni(1) bond length is 2.34 Å. All Ba(1)-Sn(1) bond lengths are 3.00 Å. Mg(1) is bonded in a 7-coordinate geometry to one Ba(1), three equivalent Ni(1), and three equivalent Sn(1) atoms. All Mg(1)-Ni(1) bond lengths are 3.00 Å. All Mg(1)-Sn(1) bond lengths are 3.26 Å. Ni(1) is bonded in a distorted single-bond geometry to one Ba(1), three equivalent Mg(1), and one Sn(1) atom. The Ni(1)-Sn(1) bond length is 2.34 Å. Sn(1) is bonded in a 7-coordinate geometry to three equivalent Ba(1), three equivalent Mg(1), and one Ni(1) atom.