data_KBa2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.79
_cell_length_b   7.79
_cell_length_c   7.98
_cell_angle_alpha   118.17
_cell_angle_beta   118.17
_cell_angle_gamma   32.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2Se
_chemical_formula_sum   'K1 Ba2 Se1'
_cell_volume   227.29
_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  0.2  0.0  0.31  1.0
  Ba  Ba0  1  0.87  0.0  0.58  1.0
  Ba  Ba1  1  0.88  0.0  0.14  1.0
  Se  Se3  1  0.61  0.0  0.34  1.0

data_KBa2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.38
_cell_length_b   7.79
_cell_length_c   7.98
_cell_angle_alpha   118.17
_cell_angle_beta   90.0
_cell_angle_gamma   106.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2Se
_chemical_formula_sum   'K1 Ba2 Se1'
_cell_volume   227.29
_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  0.8  0.69  1.0
  Ba  Ba1  1  0.0  0.12  0.86  1.0
  Ba  Ba2  1  0.0  0.13  0.42  1.0
  Se  Se3  1  0.0  0.39  0.66  1.0

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