data_CrRe2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73
_cell_length_b   2.73
_cell_length_c   7.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrRe2Os
_chemical_formula_sum   'Cr1 Re2 Os1'
_cell_volume   56.61
_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  0.83  1.0
  Re  Re2  1  0.0  0.0  0.57  1.0
  Re  Re3  1  0.36  0.36  0.99  1.0
  Os  Os1  1  0.36  0.36  0.61  1.0

data_CrRe2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.86
_cell_length_b   3.86
_cell_length_c   7.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrRe2Os
_chemical_formula_sum   'Cr2 Re4 Os2'
_cell_volume   113.21
_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
  Cr  Cr0  2  0.0  0.0  0.83  1.0
  Re  Re1  2  0.0  0.0  0.57  1.0
  Re  Re2  2  0.36  0.0  0.99  1.0
  Os  Os3  2  0.36  0.0  0.61  1.0

Cr Re Re Os
Cr Re Re Os 0 2 - o o 0 2 o - o 0 2 o o o 0 3 o o o 0 1 o o o 1 3 o o o 