data_BaMgNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   126.23
_cell_angle_beta   111.3
_cell_angle_gamma   92.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMgNi2
_chemical_formula_sum   'Ba1 Mg1 Ni2'
_cell_volume   94.17
_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  0.53  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.88  0.36  1.0
  Ni  Ni3  1  0.31  0.0  0.17  1.0

data_BaMgNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.62
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   68.7
_cell_angle_beta   63.11
_cell_angle_gamma   63.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMgNi2
_chemical_formula_sum   'Ba1 Mg1 Ni2'
_cell_volume   94.17
_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  0.53  -0.0  0.47  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.36  -0.0  0.52  1.0
  Ni  Ni3  1  0.86  0.31  0.83  1.0

Ba Mg Ni Ni
Ba Mg Ni Ni 0 2 o - o 1 3 o o o 