data_NaCr2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   5.92
_cell_angle_alpha   90.31
_cell_angle_beta   90.31
_cell_angle_gamma   29.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCr2Mo
_chemical_formula_sum   'Na1 Cr2 Mo1'
_cell_volume   65.76
_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  Na3  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.78  0.0  0.05  1.0
  Cr  Cr1  1  0.3  0.0  0.88  1.0
  Mo  Mo2  1  0.54  0.0  0.96  1.0

data_NaCr2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.44
_cell_length_b   4.72
_cell_length_c   5.92
_cell_angle_alpha   90.31
_cell_angle_beta   90.0
_cell_angle_gamma   104.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCr2Mo
_chemical_formula_sum   'Na1 Cr2 Mo1'
_cell_volume   65.76
_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  0.0  0.0  1.0
  Cr  Cr1  1  0.0  0.22  0.95  1.0
  Cr  Cr2  1  0.0  0.7  0.12  1.0
  Mo  Mo3  1  0.0  0.46  0.04  1.0

Na Cr Cr Mo
Na Cr Cr Mo 0 1 - o o 1 3 o o - 2 3 o o o 