data_KCa2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   131.67
_cell_angle_beta   131.67
_cell_angle_gamma   70.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Si
_chemical_formula_sum   'K1 Ca2 Si1'
_cell_volume   122.92
_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  0.49  0.48  1.0
  Ca  Ca0  1  0.49  0.0  0.48  1.0
  Ca  Ca1  1  0.0  0.0  0.96  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_KCa2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   6.08
_cell_angle_alpha   114.16
_cell_angle_beta   114.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Si
_chemical_formula_sum   'K1 Ca2 Si1'
_cell_volume   122.92
_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  0.99  0.48  0.99  1.0
  Ca  Ca1  1  0.48  0.99  0.99  1.0
  Ca  Ca2  1  0.96  0.96  0.96  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

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