data_NaCa2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.74
_cell_length_b   5.53
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Mo
_chemical_formula_sum   'Na1 Ca2 Mo1'
_cell_volume   114.39
_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  0.78  1.0
  Ca  Ca0  1  0.87  0.76  0.63  1.0
  Ca  Ca1  1  0.87  0.0  0.51  1.0
  Mo  Mo2  1  0.0  0.76  0.39  1.0

data_NaCa2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   5.53
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Mo
_chemical_formula_sum   'Na1 Ca2 Mo1'
_cell_volume   114.39
_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  0.78  1.0
  Ca  Ca1  1  0.87  0.0  0.51  1.0
  Ca  Ca2  1  0.87  0.76  0.63  1.0
  Mo  Mo3  1  0.0  0.76  0.39  1.0

Na Ca Ca Mo
Na Ca Ca Mo 0 1 - - o 0 2 - o o 1 3 + o o 1 2 o + o 2 3 + - o 