data_KZr2Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   2.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZr2Ta
_chemical_formula_sum   'K1 Zr2 Ta1'
_cell_volume   96.26
_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
  Zr  Zr2  1  0.66  0.41  0.4  1.0
  Zr  Zr3  1  0.66  0.59  0.4  1.0
  Ta  Ta1  1  0.32  0.0  0.0  1.0

data_KZr2Ta
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   6.15
_cell_length_c   6.15
_cell_angle_alpha   114.55
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZr2Ta
_chemical_formula_sum   'K1 Zr2 Ta1'
_cell_volume   96.26
_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
  Zr  Zr1  1  0.4  0.66  0.41  1.0
  Zr  Zr2  1  0.4  0.66  0.59  1.0
  Ta  Ta3  1  0.0  0.32  0.0  1.0

K Zr Zr Ta