data_LaY2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.62
_cell_length_b   10.62
_cell_length_c   10.62
_cell_angle_alpha   19.22
_cell_angle_beta   19.22
_cell_angle_gamma   19.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaY2Mo
_chemical_formula_sum   'La1 Y2 Mo1'
_cell_volume   113.56
_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
  La  La0  1  0.0  0.0  0.63  1.0
  Y  Y2  1  0.0  0.0  0.92  1.0
  Y  Y3  1  0.0  0.0  0.35  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0

data_LaY2Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.14
_cell_length_b   3.55
_cell_length_c   10.62
_cell_angle_alpha   90.0
_cell_angle_beta   101.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaY2Mo
_chemical_formula_sum   'La2 Y4 Mo2'
_cell_volume   227.12
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  La  La0  2  0.0  0.0  0.37  1.0
  Y  Y1  2  0.0  0.0  0.08  1.0
  Y  Y2  2  0.0  0.0  0.65  1.0
  Mo  Mo3  2  0.0  0.0  0.0  1.0

La Y Y Mo
La Y Y Mo 0 0 o + - 0 0 + - o 0 0 + o - 0 2 o o o 0 3 o o + 0 1 o o o 1 3 o o + 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o o 