data_KCa2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.97
_cell_length_b   6.97
_cell_length_c   3.71
_cell_angle_alpha   103.89
_cell_angle_beta   103.89
_cell_angle_gamma   115.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Sb
_chemical_formula_sum   'K1 Ca2 Sb1'
_cell_volume   145.73
_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  0.03  0.06  0.66  1.0
  Ca  Ca1  1  0.03  0.94  0.66  1.0
  Sb  Sb3  1  0.73  0.0  0.0  1.0

data_KCa2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   6.68
_cell_length_c   6.97
_cell_angle_alpha   117.71
_cell_angle_beta   103.89
_cell_angle_gamma   93.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Sb
_chemical_formula_sum   'K1 Ca2 Sb1'
_cell_volume   145.73
_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  0.6  0.94  0.98  1.0
  Ca  Ca2  1  0.72  0.06  0.09  1.0
  Sb  Sb3  1  -0.0  0.0  0.73  1.0

K Ca Ca Sb