data_KBi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63
_cell_length_b   6.63
_cell_length_c   6.63
_cell_angle_alpha   146.43
_cell_angle_beta   128.89
_cell_angle_gamma   62.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBi2As
_chemical_formula_sum   'K1 Bi2 As1'
_cell_volume   124.15
_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
  Bi  Bi1  1  0.91  0.0  0.38  1.0
  Bi  Bi2  1  0.0  0.86  0.28  1.0
  As  As0  1  0.0  0.0  0.67  1.0

data_KBi2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   5.72
_cell_length_c   6.63
_cell_angle_alpha   115.56
_cell_angle_beta   106.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBi2As
_chemical_formula_sum   'K1 Bi2 As1'
_cell_volume   124.15
_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  0.0  0.0  1.0
  Bi  Bi1  1  0.53  0.62  0.53  1.0
  Bi  Bi2  1  0.72  0.58  0.58  1.0
  As  As3  1  0.33  0.33  0.33  1.0

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