data_YCuMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   4.63
_cell_angle_alpha   106.66
_cell_angle_beta   106.66
_cell_angle_gamma   33.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCuMo2
_chemical_formula_sum   'Y1 Cu1 Mo2'
_cell_volume   72.91
_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
  Y  Y3  1  0.56  0.0  0.21  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.73  0.0  0.53  1.0
  Mo  Mo2  1  0.39  0.0  0.89  1.0

data_YCuMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.63
_cell_length_c   5.48
_cell_angle_alpha   106.66
_cell_angle_beta   106.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCuMo2
_chemical_formula_sum   'Y1 Cu1 Mo2'
_cell_volume   72.91
_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
  Y  Y0  1  0.0  0.21  0.56  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.53  0.73  1.0
  Mo  Mo3  1  0.0  0.89  0.39  1.0

Y Cu Mo Mo
Y Cu Mo Mo 0 3 o o - 0 2 o o o 1 2 - o - 1 3 o o - 