data_YCrMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.9
_cell_length_b   8.9
_cell_length_c   8.9
_cell_angle_alpha   19.97
_cell_angle_beta   19.97
_cell_angle_gamma   19.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCrMo2
_chemical_formula_sum   'Y1 Cr1 Mo2'
_cell_volume   72.02
_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  0.17  1.0
  Cr  Cr0  1  0.0  0.0  0.86  1.0
  Mo  Mo1  1  0.0  0.0  0.05  1.0
  Mo  Mo2  1  0.0  0.0  0.33  1.0

data_YCrMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.35
_cell_length_b   3.09
_cell_length_c   8.9
_cell_angle_alpha   90.0
_cell_angle_beta   101.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YCrMo2
_chemical_formula_sum   'Y2 Cr2 Mo4'
_cell_volume   144.03
_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  2  0.0  0.0  0.83  1.0
  Cr  Cr1  2  0.0  0.0  0.14  1.0
  Mo  Mo2  2  0.0  0.0  0.67  1.0
  Mo  Mo3  2  0.0  0.0  0.95  1.0

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