data_KAsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.18
_cell_length_b   8.18
_cell_length_c   8.18
_cell_angle_alpha   149.65
_cell_angle_beta   149.65
_cell_angle_gamma   43.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAsBr2
_chemical_formula_sum   'K1 As1 Br2'
_cell_volume   139.28
_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
  As  As0  1  0.14  0.0  0.8  1.0
  Br  Br1  1  0.0  0.0  0.6  1.0
  Br  Br2  1  0.0  0.14  0.8  1.0

data_KAsBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   8.18
_cell_angle_alpha   105.17
_cell_angle_beta   105.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAsBr2
_chemical_formula_sum   'K1 As1 Br2'
_cell_volume   139.28
_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
  As  As1  1  0.2  0.0  0.34  1.0
  Br  Br2  1  0.34  0.14  0.34  1.0
  Br  Br3  1  0.4  0.0  0.4  1.0

K As Br Br
K As Br Br 0 3 o o - 0 1 o o - 1 2 o o o 1 3 o o o 2 3 o o o 