data_KCa2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72
_cell_length_b   6.72
_cell_length_c   6.72
_cell_angle_alpha   141.63
_cell_angle_beta   123.78
_cell_angle_gamma   70.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Si
_chemical_formula_sum   'K1 Ca2 Si1'
_cell_volume   153.62
_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  0.5  1.0
  Ca  Ca0  1  0.0  0.16  0.57  1.0
  Ca  Ca1  1  0.21  0.0  0.93  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   4.41
_cell_length_b   6.33
_cell_length_c   6.72
_cell_angle_alpha   118.11
_cell_angle_beta   109.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Si
_chemical_formula_sum   'K1 Ca2 Si1'
_cell_volume   153.62
_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  0.5  0.5  0.5  1.0
  Ca  Ca1  1  0.28  0.07  0.28  1.0
  Ca  Ca2  1  0.43  0.59  0.59  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

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