data_Ba2YMg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96
_cell_length_b   5.93
_cell_length_c   7.4
_cell_angle_alpha   90.0
_cell_angle_beta   102.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YMg
_chemical_formula_sum   'Ba2 Y1 Mg1'
_cell_volume   169.85
_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  0.46  0.0  0.91  1.0
  Ba  Ba1  1  0.51  0.96  0.11  1.0
  Y  Y3  1  0.34  0.96  0.37  1.0
  Mg  Mg2  1  0.68  0.0  0.7  1.0

data_Ba2YMg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   5.93
_cell_length_c   7.4
_cell_angle_alpha   90.0
_cell_angle_beta   102.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YMg
_chemical_formula_sum   'Ba2 Y1 Mg1'
_cell_volume   169.85
_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  0.46  0.0  0.91  1.0
  Ba  Ba1  1  0.51  0.96  0.11  1.0
  Y  Y2  1  0.34  0.96  0.37  1.0
  Mg  Mg3  1  0.68  0.0  0.7  1.0

Ba Ba Y Mg
Ba Ba Y Mg 0 1 o - + 0 3 o o o 1 2 o o o 2 3 o + o 