data_Cr3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.58
_cell_length_b   2.58
_cell_length_c   8.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3Os
_chemical_formula_sum   'Cr3 Os1'
_cell_volume   50.13
_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  0.44  0.0  0.21  1.0
  Cr  Cr1  1  0.44  0.0  0.92  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.0  0.07  1.0

data_Cr3Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.58
_cell_length_b   2.58
_cell_length_c   8.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3Os
_chemical_formula_sum   'Cr3 Os1'
_cell_volume   50.13
_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
  Cr  Cr1  1  0.44  0.0  0.21  1.0
  Cr  Cr2  1  0.44  0.0  0.92  1.0
  Os  Os3  1  0.0  0.0  0.07  1.0

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