data_Na2MnMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.58
_cell_length_b   5.45
_cell_length_c   4.92
_cell_angle_alpha   90.0
_cell_angle_beta   101.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2MnMo
_chemical_formula_sum   'Na2 Mn1 Mo1'
_cell_volume   67.71
_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  Na2  1  0.71  0.72  0.18  1.0
  Na  Na3  1  0.9  0.72  0.64  1.0
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.81  0.0  0.41  1.0

data_Na2MnMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.58
_cell_length_b   4.92
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2MnMo
_chemical_formula_sum   'Na2 Mn1 Mo1'
_cell_volume   67.71
_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  0.1  0.36  0.28  1.0
  Na  Na1  1  0.29  0.82  0.28  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.19  0.59  0.0  1.0

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