data_NaCuMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   144.44
_cell_angle_beta   125.19
_cell_angle_gamma   67.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCuMo2
_chemical_formula_sum   'Na1 Cu1 Mo2'
_cell_volume   67.72
_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  0.4  1.0
  Cu  Cu0  1  0.0  0.42  0.27  1.0
  Mo  Mo1  1  0.0  0.0  0.15  1.0
  Mo  Mo2  1  0.6  0.0  0.93  1.0

data_NaCuMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.83
_cell_length_c   5.25
_cell_angle_alpha   117.4
_cell_angle_beta   107.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCuMo2
_chemical_formula_sum   'Na1 Cu1 Mo2'
_cell_volume   67.72
_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  0.4  0.4  1.0
  Cu  Cu1  1  0.58  0.86  0.86  1.0
  Mo  Mo2  1  0.0  0.15  0.15  1.0
  Mo  Mo3  1  0.0  0.93  0.32  1.0

Na Cu Mo Mo