data_K2CaY
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.49
_cell_length_b   7.49
_cell_length_c   6.98
_cell_angle_alpha   94.32
_cell_angle_beta   94.32
_cell_angle_gamma   28.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2CaY
_chemical_formula_sum   'K2 Ca1 Y1'
_cell_volume   187.75
_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  0.75  0.0  0.77  1.0
  K  K2  1  0.21  0.0  0.19  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Y  Y3  1  0.98  0.0  0.48  1.0

data_K2CaY
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   6.98
_cell_length_c   7.49
_cell_angle_alpha   94.32
_cell_angle_beta   104.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2CaY
_chemical_formula_sum   'K2 Ca1 Y1'
_cell_volume   187.75
_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  0.19  0.21  1.0
  K  K1  1  0.0  0.77  0.75  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Y  Y3  1  0.0  0.48  0.98  1.0

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