data_KBeBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   4.01
_cell_length_c   8.71
_cell_angle_alpha   90.0
_cell_angle_beta   95.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBeBi2
_chemical_formula_sum   'K1 Be1 Bi2'
_cell_volume   123.15
_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  0.32  0.0  0.33  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.06  0.0  0.64  1.0
  Bi  Bi2  1  0.58  0.0  0.03  1.0

data_KBeBi2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.55
_cell_length_b   4.01
_cell_length_c   8.71
_cell_angle_alpha   90.0
_cell_angle_beta   95.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KBeBi2
_chemical_formula_sum   'K1 Be1 Bi2'
_cell_volume   123.15
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.32  0.0  0.33  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Bi  Bi2  1  0.06  0.0  0.64  1.0
  Bi  Bi3  1  0.58  0.0  0.03  1.0

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