data_Y2ReMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   136.55
_cell_angle_beta   136.55
_cell_angle_gamma   63.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2ReMo
_chemical_formula_sum   'Y2 Re1 Mo1'
_cell_volume   82.6
_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  Y2  1  0.0  0.08  0.39  1.0
  Y  Y3  1  0.08  0.0  0.39  1.0
  Re  Re1  1  0.0  0.0  0.78  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0

data_Y2ReMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   121.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2ReMo
_chemical_formula_sum   'Y4 Re2 Mo2'
_cell_volume   165.19
_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
  Y  Y0  4  0.46  0.46  0.31  1.0
  Re  Re1  2  0.0  0.0  0.78  1.0
  Mo  Mo2  2  0.0  0.0  0.0  1.0

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