data_K2TaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.0
_cell_length_b   7.0
_cell_length_c   6.41
_cell_angle_alpha   110.89
_cell_angle_beta   110.89
_cell_angle_gamma   27.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TaBr
_chemical_formula_sum   'K2 Ta1 Br1'
_cell_volume   136.61
_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  0.36  0.0  0.38  1.0
  K  K2  1  0.39  0.0  0.22  1.0
  Ta  Ta3  1  0.94  0.0  0.95  1.0
  Br  Br0  1  0.17  0.0  0.39  1.0

data_K2TaBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   6.41
_cell_length_c   7.0
_cell_angle_alpha   110.89
_cell_angle_beta   103.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TaBr
_chemical_formula_sum   'K2 Ta1 Br1'
_cell_volume   136.61
_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  0.22  0.39  1.0
  K  K1  1  0.0  0.38  0.36  1.0
  Ta  Ta2  1  0.0  0.95  0.94  1.0
  Br  Br3  1  0.0  0.39  0.17  1.0

K K Ta Br