data_NaCa2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   9.34
_cell_angle_alpha   96.65
_cell_angle_beta   96.65
_cell_angle_gamma   52.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Fe
_chemical_formula_sum   'Na1 Ca2 Fe1'
_cell_volume   122.79
_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  Na3  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.79  0.0  0.25  1.0
  Ca  Ca1  1  0.36  0.0  0.01  1.0
  Fe  Fe2  1  0.07  0.0  0.63  1.0

data_NaCa2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   4.1
_cell_length_c   9.34
_cell_angle_alpha   96.65
_cell_angle_beta   90.0
_cell_angle_gamma   116.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Fe
_chemical_formula_sum   'Na1 Ca2 Fe1'
_cell_volume   122.79
_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  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.21  0.75  1.0
  Ca  Ca2  1  0.0  0.64  0.99  1.0
  Fe  Fe3  1  0.0  0.93  0.37  1.0

Na Ca Ca Fe