data_K2NaTa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75
_cell_length_b   6.75
_cell_length_c   6.75
_cell_angle_alpha   133.8
_cell_angle_beta   133.8
_cell_angle_gamma   67.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2NaTa
_chemical_formula_sum   'K2 Na1 Ta1'
_cell_volume   157.37
_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  0.65  0.81  1.0
  K  K1  1  0.65  0.0  0.81  1.0
  Na  Na2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.61  1.0

data_K2NaTa
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.49
_cell_length_b   7.49
_cell_length_c   6.75
_cell_angle_alpha   90.0
_cell_angle_beta   123.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2NaTa
_chemical_formula_sum   'K4 Na2 Ta2'
_cell_volume   314.74
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.02  0.18  0.84  1.0
  Na  Na1  2  0.0  0.0  0.0  1.0
  Ta  Ta2  2  0.39  0.0  0.39  1.0

K K Na Ta
K K Na Ta 0 2 o + + 1 2 + o + 2 3 o o - 