data_CrCu2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.53
_cell_length_b   2.53
_cell_length_c   8.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCu2Os
_chemical_formula_sum   'Cr1 Cu2 Os1'
_cell_volume   51.79
_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  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.4  0.0  0.12  1.0
  Cu  Cu2  1  0.4  0.0  0.67  1.0
  Os  Os3  1  0.0  0.0  0.39  1.0

data_CrCu2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.53
_cell_length_b   2.53
_cell_length_c   8.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCu2Os
_chemical_formula_sum   'Cr1 Cu2 Os1'
_cell_volume   51.79
_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  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.4  0.0  0.12  1.0
  Cu  Cu2  1  0.4  0.0  0.67  1.0
  Os  Os3  1  0.0  0.0  0.39  1.0

Cr Cu Cu Os
Cr Cu Cu Os 0 1 o o o 1 3 + o o 1 3 o o o 2 2 + + o 2 2 o + o 2 2 + o o 2 3 o o o 2 3 + o o 3 3 + + o 3 3 o + o 3 3 + o o 