data_KBa2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   6.17
_cell_angle_alpha   124.06
_cell_angle_beta   124.06
_cell_angle_gamma   83.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2As
_chemical_formula_sum   'K1 Ba2 As1'
_cell_volume   154.8
_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  K3  1  0.0  0.0  0.0  1.0
  Ba  Ba1  1  0.0  0.89  0.31  1.0
  Ba  Ba2  1  0.89  0.0  0.31  1.0
  As  As0  1  0.0  0.0  0.62  1.0

data_KBa2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.19
_cell_length_b   8.19
_cell_length_c   6.17
_cell_angle_alpha   90.0
_cell_angle_beta   131.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KBa2As
_chemical_formula_sum   'K2 Ba4 As2'
_cell_volume   309.59
_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  0.0  0.0  0.0  1.0
  Ba  Ba1  4  0.05  0.05  0.41  1.0
  As  As2  2  0.0  0.0  0.62  1.0

K Ba Ba As
K Ba Ba As 0 2 - o o 0 1 o - o 0 3 o o - 1 2 - + o 1 3 o + o 2 3 + o o 