data_CrRe2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.69
_cell_length_b   4.31
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   100.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrRe2Mo
_chemical_formula_sum   'Cr1 Re2 Mo1'
_cell_volume   58.12
_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
  Cr  Cr0  1  0.85  0.0  0.51  1.0
  Re  Re2  1  0.03  0.0  0.01  1.0
  Re  Re3  1  0.75  0.15  0.29  1.0
  Mo  Mo1  1  0.01  0.15  0.73  1.0

data_CrRe2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   4.31
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   100.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrRe2Mo
_chemical_formula_sum   'Cr1 Re2 Mo1'
_cell_volume   58.12
_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
  Cr  Cr0  1  0.85  0.0  0.51  1.0
  Re  Re1  1  0.03  0.0  0.01  1.0
  Re  Re2  1  0.75  0.15  0.29  1.0
  Mo  Mo3  1  0.01  0.15  0.73  1.0

Cr Re Re Mo
Cr Re Re Mo 0 2 o o o 0 3 + o o 1 3 o o - 1 2 - o o 