data_Cr2ReAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   2.57
_cell_angle_alpha   99.56
_cell_angle_beta   99.56
_cell_angle_gamma   115.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2ReAg
_chemical_formula_sum   'Cr2 Re1 Ag1'
_cell_volume   56.31
_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  Cr1  1  0.95  0.13  0.22  1.0
  Cr  Cr2  1  0.95  0.87  0.22  1.0
  Re  Re3  1  0.7  0.0  0.0  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0

data_Cr2ReAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.57
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   115.37
_cell_angle_beta   99.56
_cell_angle_gamma   99.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2ReAg
_chemical_formula_sum   'Cr2 Re1 Ag1'
_cell_volume   56.31
_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  0.22  0.95  0.13  1.0
  Cr  Cr1  1  0.22  0.95  0.87  1.0
  Re  Re2  1  0.0  0.7  0.0  1.0
  Ag  Ag3  1  0.0  0.0  0.0  1.0

Cr Cr Re Ag
Cr Cr Re Ag 0 2 o o o 0 3 + o o 1 3 + + o 