data_NaCa2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   5.65
_cell_angle_alpha   107.41
_cell_angle_beta   107.41
_cell_angle_gamma   33.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Mo
_chemical_formula_sum   'Na1 Ca2 Mo1'
_cell_volume   117.81
_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  0.3  1.0
  Ca  Ca0  1  0.04  0.0  0.17  1.0
  Ca  Ca1  1  0.46  0.0  0.69  1.0
  Mo  Mo2  1  0.06  0.0  0.89  1.0

data_NaCa2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   5.65
_cell_length_c   6.33
_cell_angle_alpha   107.41
_cell_angle_beta   106.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Mo
_chemical_formula_sum   'Na1 Ca2 Mo1'
_cell_volume   117.81
_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  0.3  0.0  1.0
  Ca  Ca1  1  0.0  0.17  0.04  1.0
  Ca  Ca2  1  0.0  0.69  0.46  1.0
  Mo  Mo3  1  0.0  0.89  0.06  1.0

Na Ca Ca Mo