data_BaMg2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   4.75
_cell_length_c   6.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2Ni
_chemical_formula_sum   'Ba1 Mg2 Ni1'
_cell_volume   106.14
_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  0.0  0.0  0.33  1.0
  Mg  Mg1  1  0.68  0.37  0.01  1.0
  Mg  Mg2  1  0.68  0.37  0.64  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

data_BaMg2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.75
_cell_length_c   6.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2Ni
_chemical_formula_sum   'Ba1 Mg2 Ni1'
_cell_volume   106.14
_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  0.0  0.0  0.33  1.0
  Mg  Mg1  1  0.68  0.37  0.01  1.0
  Mg  Mg2  1  0.68  0.37  0.64  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

Ba Mg Mg Ni
Ba Mg Mg Ni 0 3 o o o 0 2 - o o 1 3 + o o 1 2 o o - 
BaMg2Ni crystallizes in the triclinic P1 space group. Ba(1) is bonded in a distorted single-bond geometry to three equivalent Mg(2) and one Ni(1) atom. There are a spread of Ba(1)-Mg(2) bond distances ranging from 2.95-3.80 Å. The Ba(1)-Ni(1) bond length is 2.16 Å. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to one Mg(2) and one Ni(1) atom. The Mg(1)-Mg(2) bond length is 2.44 Å. The Mg(1)-Ni(1) bond length is 2.07 Å. In the second Mg site, Mg(2) is bonded in a 7-coordinate geometry to three equivalent Ba(1), one Mg(1), two equivalent Mg(2), and one Ni(1) atom. Both Mg(2)-Mg(2) bond lengths are 3.36 Å. The Mg(2)-Ni(1) bond length is 3.15 Å. Ni(1) is bonded in a distorted L-shaped geometry to one Ba(1), one Mg(1), and one Mg(2) atom.