data_KBaMg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.92
_cell_length_b   8.92
_cell_length_c   8.92
_cell_angle_alpha   152.05
_cell_angle_beta   152.05
_cell_angle_gamma   39.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaMg
_chemical_formula_sum   'K1 Ba1 Mg1'
_cell_volume   155.48
_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
  K  K1  1  0.0  0.0  0.56  1.0
  Ba  Ba0  1  0.0  0.0  0.23  1.0
  Mg  Mg2  1  0.0  0.0  0.73  1.0

data_KBaMg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   8.92
_cell_angle_alpha   90.0
_cell_angle_beta   109.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KBaMg
_chemical_formula_sum   'K2 Ba2 Mg2'
_cell_volume   310.96
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.06  0.5  0.56  1.0
  Ba  Ba1  2  0.23  0.0  0.23  1.0
  Mg  Mg2  2  0.23  0.5  0.73  1.0

K Ba Mg
K Ba Mg 0 2 o o o 0 1 o o o 