data_BaMg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65
_cell_length_b   6.65
_cell_length_c   6.65
_cell_angle_alpha   117.02
_cell_angle_beta   117.02
_cell_angle_gamma   117.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg3
_chemical_formula_sum   'Ba1 Mg3'
_cell_volume   129.48
_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  0.16  0.36  0.16  1.0
  Mg  Mg2  1  0.84  0.36  0.16  1.0
  Mg  Mg3  1  0.0  0.28  0.16  1.0

data_BaMg3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   6.65
_cell_length_c   6.65
_cell_angle_alpha   117.02
_cell_angle_beta   100.06
_cell_angle_gamma   100.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg3
_chemical_formula_sum   'Ba1 Mg3'
_cell_volume   129.48
_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  0.16  0.16  0.89  1.0
  Mg  Mg2  1  0.16  0.33  0.8  1.0
  Mg  Mg3  1  0.16  1.0  0.8  1.0

Ba Mg Mg Mg