data_BaMg6Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   7.42
_cell_length_c   7.42
_cell_angle_alpha   50.19
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg6Fe
_chemical_formula_sum   'Ba1 Mg6 Fe1'
_cell_volume   207.03
_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  0.45  0.0  0.78  1.0
  Mg  Mg1  1  0.0  0.53  0.4  1.0
  Mg  Mg2  1  0.0  0.47  0.4  1.0
  Mg  Mg3  1  0.0  0.0  0.97  1.0
  Mg  Mg4  1  0.45  0.54  0.73  1.0
  Mg  Mg5  1  0.45  0.46  0.73  1.0
  Mg  Mg6  1  0.45  0.0  0.65  1.0
  Fe  Fe7  1  0.0  0.0  0.08  1.0

data_BaMg6Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.9
_cell_length_b   6.29
_cell_length_c   7.42
_cell_angle_alpha   115.09
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg6Fe
_chemical_formula_sum   'Ba1 Mg6 Fe1'
_cell_volume   207.03
_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  0.55  0.78  0.78  1.0
  Mg  Mg1  1  -0.0  0.4  0.93  1.0
  Mg  Mg2  1  0.0  0.97  0.97  1.0
  Mg  Mg3  1  0.0  0.4  0.87  1.0
  Mg  Mg4  1  0.55  0.65  0.65  1.0
  Mg  Mg5  1  0.55  0.73  0.27  1.0
  Mg  Mg6  1  0.55  0.73  0.19  1.0
  Fe  Fe7  1  0.0  0.08  0.08  1.0

Ba Mg Mg Mg Mg Mg Mg Fe