data_BaY2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   3.32
_cell_angle_alpha   103.74
_cell_angle_beta   103.74
_cell_angle_gamma   116.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY2Mo
_chemical_formula_sum   'Ba1 Y2 Mo1'
_cell_volume   114.77
_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  0.47  0.0  0.0  1.0
  Y  Y2  1  0.98  0.2  0.48  1.0
  Y  Y3  1  0.98  0.8  0.48  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0

data_BaY2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   6.19
_cell_length_c   6.58
_cell_angle_alpha   117.55
_cell_angle_beta   103.74
_cell_angle_gamma   91.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY2Mo
_chemical_formula_sum   'Ba1 Y2 Mo1'
_cell_volume   114.77
_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  0.47  1.0
  Y  Y1  1  0.28  0.8  0.78  1.0
  Y  Y2  1  0.68  0.2  0.19  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

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