data_KCaTa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   3.56
_cell_length_c   9.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaTa2
_chemical_formula_sum   'K1 Ca1 Ta2'
_cell_volume   122.88
_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  0.66  0.0  0.73  1.0
  Ca  Ca0  1  0.99  0.78  0.09  1.0
  Ta  Ta2  1  0.53  0.78  0.86  1.0
  Ta  Ta3  1  0.75  0.0  0.91  1.0

data_KCaTa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   3.56
_cell_length_c   9.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaTa2
_chemical_formula_sum   'K1 Ca1 Ta2'
_cell_volume   122.88
_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  0.66  0.0  0.73  1.0
  Ca  Ca1  1  0.99  0.78  0.09  1.0
  Ta  Ta2  1  0.53  0.78  0.86  1.0
  Ta  Ta3  1  0.75  0.0  0.91  1.0

K Ca Ta Ta