data_BaMg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.39
_cell_length_b   7.39
_cell_length_c   17.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg3
_chemical_formula_sum   'Ba6 Mg18'
_cell_volume   803.83
_cell_formula_units_Z   6
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  0.76  1.0
  Ba  Ba1  1  0.0  0.0  0.25  1.0
  Ba  Ba2  1  0.0  0.27  0.68  1.0
  Ba  Ba3  1  0.0  0.27  0.82  1.0
  Ba  Ba4  1  0.69  0.13  0.32  1.0
  Ba  Ba5  1  0.69  0.13  0.19  1.0
  Mg  Mg6  1  0.46  0.38  0.76  1.0
  Mg  Mg7  1  0.24  0.02  0.25  1.0
  Mg  Mg8  1  0.0  0.19  0.71  1.0
  Mg  Mg9  1  0.0  0.19  0.8  1.0
  Mg  Mg10  1  0.2  0.3  0.71  1.0
  Mg  Mg11  1  0.2  0.3  0.8  1.0
  Mg  Mg12  1  0.9  0.09  0.29  1.0
  Mg  Mg13  1  0.9  0.09  0.21  1.0
  Mg  Mg14  1  0.0  0.05  0.76  1.0
  Mg  Mg15  1  0.69  0.35  0.25  1.0
  Mg  Mg16  1  0.54  0.38  0.76  1.0
  Mg  Mg17  1  0.15  0.02  0.25  1.0
  Mg  Mg18  1  0.8  0.3  0.71  1.0
  Mg  Mg19  1  0.8  0.3  0.8  1.0
  Mg  Mg20  1  0.49  0.09  0.29  1.0
  Mg  Mg21  1  0.49  0.09  0.21  1.0
  Mg  Mg22  1  0.69  0.21  0.29  1.0
  Mg  Mg23  1  0.69  0.21  0.21  1.0

data_BaMg3
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.39
_cell_length_b   7.39
_cell_length_c   17.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg3
_chemical_formula_sum   'Ba6 Mg18'
_cell_volume   803.83
_cell_formula_units_Z   6
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  0.25  1.0
  Ba  Ba1  1  0.0  0.0  0.76  1.0
  Ba  Ba2  1  0.0  0.27  0.68  1.0
  Ba  Ba3  1  0.0  0.27  0.82  1.0
  Ba  Ba4  1  0.69  0.13  0.19  1.0
  Ba  Ba5  1  0.69  0.13  0.32  1.0
  Mg  Mg6  1  0.0  0.05  0.76  1.0
  Mg  Mg7  1  0.0  0.19  0.71  1.0
  Mg  Mg8  1  0.0  0.19  0.8  1.0
  Mg  Mg9  1  0.15  0.02  0.25  1.0
  Mg  Mg10  1  0.2  0.3  0.71  1.0
  Mg  Mg11  1  0.2  0.3  0.8  1.0
  Mg  Mg12  1  0.24  0.02  0.25  1.0
  Mg  Mg13  1  0.46  0.38  0.76  1.0
  Mg  Mg14  1  0.49  0.09  0.21  1.0
  Mg  Mg15  1  0.49  0.09  0.29  1.0
  Mg  Mg16  1  0.54  0.38  0.76  1.0
  Mg  Mg17  1  0.69  0.21  0.21  1.0
  Mg  Mg18  1  0.69  0.21  0.29  1.0
  Mg  Mg19  1  0.69  0.35  0.25  1.0
  Mg  Mg20  1  0.8  0.3  0.71  1.0
  Mg  Mg21  1  0.8  0.3  0.8  1.0
  Mg  Mg22  1  0.9  0.09  0.21  1.0
  Mg  Mg23  1  0.9  0.09  0.29  1.0

Ba Ba Ba Ba Ba Ba Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg