data_KBa2Sr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.79
_cell_length_b   7.79
_cell_length_c   4.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2Sr
_chemical_formula_sum   'K1 Ba2 Sr1'
_cell_volume   255.32
_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  0.0  0.0  0.0  1.0
  Ba  Ba0  1  0.25  0.82  0.23  1.0
  Ba  Ba1  1  0.25  0.18  0.23  1.0
  Sr  Sr3  1  0.51  0.0  0.0  1.0

data_KBa2Sr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.46
_cell_length_b   7.79
_cell_length_c   7.79
_cell_angle_alpha   109.24
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2Sr
_chemical_formula_sum   'K1 Ba2 Sr1'
_cell_volume   255.32
_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  0.23  0.25  0.18  1.0
  Ba  Ba2  1  0.23  0.25  0.82  1.0
  Sr  Sr3  1  0.0  0.51  0.0  1.0

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