data_BaMg2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   125.02
_cell_angle_beta   125.02
_cell_angle_gamma   81.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2Ti
_chemical_formula_sum   'Ba1 Mg2 Ti1'
_cell_volume   113.84
_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  0.59  0.12  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.59  0.0  0.12  1.0
  Ti  Ti3  1  0.0  0.0  0.25  1.0

data_BaMg2Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.61
_cell_angle_alpha   117.49
_cell_angle_beta   117.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2Ti
_chemical_formula_sum   'Ba1 Mg2 Ti1'
_cell_volume   113.84
_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  0.54  0.12  0.54  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.12  0.54  0.54  1.0
  Ti  Ti3  1  0.25  0.25  0.25  1.0

Ba Mg Mg Ti
Ba Mg Mg Ti 0 3 o + o 1 3 o o o 2 3 + o o 