data_KBaMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   7.26
_cell_length_c   7.26
_cell_angle_alpha   59.65
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaMg6
_chemical_formula_sum   'K1 Ba1 Mg6'
_cell_volume   250.27
_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
  K  K0  1  0.0  0.0  0.61  1.0
  Ba  Ba1  1  0.75  0.0  0.36  1.0
  Mg  Mg2  1  0.0  0.05  0.31  1.0
  Mg  Mg3  1  0.0  0.95  0.31  1.0
  Mg  Mg4  1  0.0  0.0  0.18  1.0
  Mg  Mg5  1  0.75  0.31  0.3  1.0
  Mg  Mg6  1  0.75  0.69  0.3  1.0
  Mg  Mg7  1  0.75  0.0  0.07  1.0

data_KBaMg6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.5
_cell_length_b   7.23
_cell_length_c   7.26
_cell_angle_alpha   119.82
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaMg6
_chemical_formula_sum   'K1 Ba1 Mg6'
_cell_volume   250.27
_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
  K  K0  1  0.0  0.61  0.61  1.0
  Ba  Ba1  1  0.25  0.36  0.36  1.0
  Mg  Mg2  1  -0.0  0.31  0.25  1.0
  Mg  Mg3  1  0.0  0.18  0.18  1.0
  Mg  Mg4  1  0.0  0.31  0.36  1.0
  Mg  Mg5  1  0.25  0.07  0.07  1.0
  Mg  Mg6  1  0.25  0.3  0.99  1.0
  Mg  Mg7  1  0.25  0.3  0.6  1.0

K Ba Mg Mg Mg Mg Mg Mg