data_KCa2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   9.4
_cell_angle_alpha   104.7
_cell_angle_beta   104.7
_cell_angle_gamma   59.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Si
_chemical_formula_sum   'K1 Ca2 Si1'
_cell_volume   175.24
_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  0.68  0.0  0.5  1.0
  Ca  Ca0  1  0.02  0.0  0.16  1.0
  Ca  Ca1  1  0.01  0.0  0.83  1.0
  Si  Si3  1  0.77  0.0  0.98  1.0

data_KCa2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.73
_cell_length_b   4.75
_cell_length_c   9.39
_cell_angle_alpha   75.41
_cell_angle_beta   75.4
_cell_angle_gamma   60.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Si
_chemical_formula_sum   'K1 Ca2 Si1'
_cell_volume   175.24
_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  0.18  0.5  1.0
  Ca  Ca1  1  0.0  0.19  0.83  1.0
  Ca  Ca2  1  0.0  0.86  0.16  1.0
  Si  Si3  1  0.0  0.79  0.98  1.0

K Ca Ca Si