data_K2BaCa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.28
_cell_length_b   8.28
_cell_length_c   8.28
_cell_angle_alpha   146.64
_cell_angle_beta   127.99
_cell_angle_gamma   63.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaCa
_chemical_formula_sum   'K2 Ba1 Ca1'
_cell_volume   243.44
_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  0.63  0.05  1.0
  K  K3  1  0.0  0.0  0.39  1.0
  Ba  Ba0  1  0.0  0.63  0.07  1.0
  Ca  Ca1  1  0.0  0.0  0.65  1.0

data_K2BaCa
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.75
_cell_length_b   7.26
_cell_length_c   8.28
_cell_angle_alpha   116.01
_cell_angle_beta   106.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaCa
_chemical_formula_sum   'K2 Ba1 Ca1'
_cell_volume   243.44
_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  0.61  0.61  0.61  1.0
  K  K1  1  0.95  0.58  0.58  1.0
  Ba  Ba2  1  0.93  0.56  0.56  1.0
  Ca  Ca3  1  0.35  0.35  0.35  1.0

K K Ba Ca