data_BaY2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   120.64
_cell_angle_beta   120.64
_cell_angle_gamma   88.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY2Mo
_chemical_formula_sum   'Ba1 Y2 Mo1'
_cell_volume   112.11
_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
  Ba  Ba0  1  0.0  0.0  0.88  1.0
  Y  Y2  1  0.69  0.0  0.94  1.0
  Y  Y3  1  0.0  0.69  0.94  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0

data_BaY2Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.6
_cell_length_b   7.6
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   134.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaY2Mo
_chemical_formula_sum   'Ba2 Y4 Mo2'
_cell_volume   224.22
_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
  Ba  Ba0  2  0.0  0.0  0.88  1.0
  Y  Y1  4  0.16  0.16  0.25  1.0
  Mo  Mo2  2  0.0  0.0  0.0  1.0

Ba Y Y Mo
Ba Y Y Mo 0 3 o o + 1 3 + o + 2 3 o + + 