data_KBaMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   4.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaMg2
_chemical_formula_sum   'K1 Ba1 Mg2'
_cell_volume   166.19
_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  K1  1  0.0  0.0  0.0  1.0
  Ba  Ba0  1  0.36  0.0  0.0  1.0
  Mg  Mg2  1  0.18  0.3  0.07  1.0
  Mg  Mg3  1  0.18  0.7  0.07  1.0

data_KBaMg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   6.33
_cell_length_c   6.33
_cell_angle_alpha   93.03
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaMg2
_chemical_formula_sum   'K1 Ba1 Mg2'
_cell_volume   166.19
_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  0.0  1.0
  Ba  Ba1  1  0.0  0.36  0.0  1.0
  Mg  Mg2  1  0.07  0.18  0.3  1.0
  Mg  Mg3  1  0.07  0.18  0.7  1.0

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