data_NaCa2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.09
_cell_length_b   8.09
_cell_length_c   8.09
_cell_angle_alpha   154.83
_cell_angle_beta   144.43
_cell_angle_gamma   44.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Si
_chemical_formula_sum   'Na1 Ca2 Si1'
_cell_volume   130.76
_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
  Na  Na2  1  0.0  0.0  0.2  1.0
  Ca  Ca0  1  0.0  0.0  0.31  1.0
  Ca  Ca1  1  0.0  0.47  0.61  1.0
  Si  Si3  1  0.76  0.0  0.88  1.0

data_NaCa2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   4.94
_cell_length_c   8.09
_cell_angle_alpha   107.78
_cell_angle_beta   102.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Si
_chemical_formula_sum   'Na1 Ca2 Si1'
_cell_volume   130.76
_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
  Na  Na0  1  0.0  0.2  0.2  1.0
  Ca  Ca1  1  0.0  0.31  0.31  1.0
  Ca  Ca2  1  0.53  0.14  0.14  1.0
  Si  Si3  1  0.0  0.88  0.12  1.0

Na Ca Ca Si