data_BaMg5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg5
_chemical_formula_sum   'Ba1 Mg5'
_cell_volume   175.62
_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  0.0  1.0
  Mg  Mg1  1  0.26  0.0  0.53  1.0
  Mg  Mg2  1  0.53  0.65  0.53  1.0
  Mg  Mg3  1  0.37  0.83  0.53  1.0
  Mg  Mg4  1  0.16  0.83  0.0  1.0
  Mg  Mg5  1  0.0  0.65  0.0  1.0

data_BaMg5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.06
_cell_length_b   6.33
_cell_length_c   6.33
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg5
_chemical_formula_sum   'Ba1 Mg5'
_cell_volume   175.62
_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  0.0  1.0
  Mg  Mg1  1  0.0  0.0  0.65  1.0
  Mg  Mg2  1  0.0  0.16  0.83  1.0
  Mg  Mg3  1  0.53  0.26  0.0  1.0
  Mg  Mg4  1  0.53  0.37  0.83  1.0
  Mg  Mg5  1  0.53  0.53  0.65  1.0

Ba Mg Mg Mg Mg Mg