data_K2ZrTa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   13.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2ZrTa
_chemical_formula_sum   'K2 Zr1 Ta1'
_cell_volume   111.5
_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  0.56  0.0  0.52  1.0
  K  K1  1  0.56  0.0  0.11  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.0  0.0  0.81  1.0

data_K2ZrTa
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.05
_cell_length_b   5.36
_cell_length_c   13.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2ZrTa
_chemical_formula_sum   'K4 Zr2 Ta2'
_cell_volume   223.07
_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  2  0.06  0.5  0.11  1.0
  K  K1  2  0.06  0.5  0.52  1.0
  Zr  Zr2  2  0.0  0.0  0.0  1.0
  Ta  Ta3  2  0.0  0.0  0.81  1.0

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