data_YCdMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   142.75
_cell_angle_beta   126.93
_cell_angle_gamma   66.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCdMo2
_chemical_formula_sum   'Y1 Cd1 Mo2'
_cell_volume   82.62
_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  0.0  0.0  0.47  1.0
  Cd  Cd0  1  0.0  0.49  0.42  1.0
  Mo  Mo1  1  0.0  0.0  0.36  1.0
  Mo  Mo2  1  0.78  0.0  0.07  1.0

data_YCdMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   4.98
_cell_length_c   5.57
_cell_angle_alpha   116.53
_cell_angle_beta   108.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCdMo2
_chemical_formula_sum   'Y1 Cd1 Mo2'
_cell_volume   82.62
_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  0.47  0.47  1.0
  Cd  Cd1  1  0.51  0.93  0.93  1.0
  Mo  Mo2  1  0.0  0.07  0.29  1.0
  Mo  Mo3  1  0.0  0.36  0.36  1.0

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