data_KBAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16
_cell_length_b   4.25
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBAs2
_chemical_formula_sum   'K1 B1 As2'
_cell_volume   109.35
_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  0.08  0.13  0.47  1.0
  B  B2  1  0.09  0.0  0.88  1.0
  As  As0  1  0.15  0.0  0.88  1.0
  As  As1  1  0.08  0.13  0.22  1.0

data_KBAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   4.25
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBAs2
_chemical_formula_sum   'K1 B1 As2'
_cell_volume   109.35
_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  0.08  0.13  0.47  1.0
  B  B1  1  0.09  0.0  0.88  1.0
  As  As2  1  0.08  0.13  0.22  1.0
  As  As3  1  0.15  0.0  0.88  1.0

K B As As
K B As As 0 3 o o o 1 2 o o o 