data_KCa2Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42
_cell_length_b   3.42
_cell_length_c   11.88
_cell_angle_alpha   90.0
_cell_angle_beta   91.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Ta
_chemical_formula_sum   'K1 Ca2 Ta1'
_cell_volume   139.14
_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  K2  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.57  0.71  0.13  1.0
  Ca  Ca1  1  0.57  0.71  0.75  1.0
  Ta  Ta3  1  0.85  0.0  0.94  1.0

data_KCa2Ta
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   3.42
_cell_length_c   11.88
_cell_angle_alpha   91.41
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Ta
_chemical_formula_sum   'K1 Ca2 Ta1'
_cell_volume   139.14
_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
  Ca  Ca1  1  0.29  0.43  0.25  1.0
  Ca  Ca2  1  0.29  0.43  0.87  1.0
  Ta  Ta3  1  0.0  0.15  0.06  1.0

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