data_KSe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17
_cell_length_b   5.95
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   97.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSe2Br
_chemical_formula_sum   'K1 Se2 Br1'
_cell_volume   130.79
_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  K1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.21  0.97  0.17  1.0
  Se  Se3  1  0.3  0.97  0.11  1.0
  Br  Br0  1  0.75  0.0  0.64  1.0

data_KSe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   5.32
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSe2Br
_chemical_formula_sum   'K1 Se2 Br1'
_cell_volume   130.79
_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
  Se  Se1  1  0.7  0.89  0.03  1.0
  Se  Se2  1  0.79  0.83  0.03  1.0
  Br  Br3  1  0.25  0.36  0.0  1.0

K Se Se Br