data_KNa2Ca
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   9.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNa2Ca
_chemical_formula_sum   'K1 Na2 Ca1'
_cell_volume   179.47
_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  0.0  0.0  0.0  1.0
  Na  Na2  1  0.16  0.16  0.66  1.0
  Na  Na3  1  0.16  0.16  0.96  1.0
  Ca  Ca0  1  0.0  0.0  0.81  1.0

data_KNa2Ca
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   9.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KNa2Ca
_chemical_formula_sum   'K2 Na4 Ca2'
_cell_volume   358.95
_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  0.0  0.0  0.0  1.0
  Na  Na1  2  0.16  0.0  0.66  1.0
  Na  Na2  2  0.16  0.0  0.96  1.0
  Ca  Ca3  2  0.0  0.0  0.81  1.0

K Na Na Ca
K Na Na Ca 0 2 o o - 0 3 o o - 1 3 o o o 2 3 o o o 