data_KBaAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   6.01
_cell_angle_alpha   135.73
_cell_angle_beta   135.73
_cell_angle_gamma   64.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaAs
_chemical_formula_sum   'K1 Ba1 As1'
_cell_volume   104.38
_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  0.71  1.0
  Ba  Ba1  1  0.0  0.0  0.59  1.0
  As  As0  1  0.0  0.0  0.05  1.0

data_KBaAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   6.01
_cell_angle_alpha   90.0
_cell_angle_beta   122.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KBaAs
_chemical_formula_sum   'K2 Ba2 As2'
_cell_volume   208.76
_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  0.29  0.0  0.29  1.0
  Ba  Ba1  2  0.41  0.0  0.41  1.0
  As  As2  2  0.45  0.5  0.95  1.0

K Ba As