data_KBa2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.07
_cell_length_b   8.07
_cell_length_c   6.74
_cell_angle_alpha   112.37
_cell_angle_beta   112.37
_cell_angle_gamma   31.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2Mg
_chemical_formula_sum   'K1 Ba2 Mg1'
_cell_volume   213.65
_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  K2  1  0.85  0.0  0.95  1.0
  Ba  Ba0  1  0.52  0.0  0.37  1.0
  Ba  Ba1  1  0.87  0.0  0.57  1.0
  Mg  Mg3  1  0.03  0.0  0.39  1.0

data_KBa2Mg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.45
_cell_length_b   6.74
_cell_length_c   8.07
_cell_angle_alpha   112.37
_cell_angle_beta   106.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2Mg
_chemical_formula_sum   'K1 Ba2 Mg1'
_cell_volume   213.65
_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  0.95  0.85  1.0
  Ba  Ba1  1  0.0  0.37  0.52  1.0
  Ba  Ba2  1  0.0  0.57  0.87  1.0
  Mg  Mg3  1  0.0  0.39  0.03  1.0

K Ba Ba Mg
K Ba Ba Mg 0 2 o o o 0 3 + o + 1 2 o o o 2 3 + o o 