data_Na2NiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.64
_cell_length_b   5.39
_cell_length_c   4.77
_cell_angle_alpha   90.0
_cell_angle_beta   93.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2NiMo
_chemical_formula_sum   'Na2 Ni1 Mo1'
_cell_volume   67.63
_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  Na1  1  0.96  0.69  0.16  1.0
  Na  Na2  1  0.41  0.69  0.6  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.18  0.0  0.38  1.0

data_Na2NiMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.64
_cell_length_b   4.77
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2NiMo
_chemical_formula_sum   'Na2 Ni1 Mo1'
_cell_volume   67.63
_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  0.04  0.84  0.31  1.0
  Na  Na1  1  0.59  0.4  0.31  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.82  0.62  0.0  1.0

Na Na Ni Mo