data_CrFeOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   146.68
_cell_angle_beta   127.8
_cell_angle_gamma   63.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFeOs2
_chemical_formula_sum   'Cr1 Fe1 Os2'
_cell_volume   53.98
_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
  Fe  Fe1  1  0.0  0.0  0.26  1.0
  Os  Os2  1  0.44  0.0  0.14  1.0
  Os  Os3  1  0.0  0.2  0.13  1.0

data_CrFeOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.41
_cell_length_c   5.01
_cell_angle_alpha   116.1
_cell_angle_beta   106.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFeOs2
_chemical_formula_sum   'Cr1 Fe1 Os2'
_cell_volume   53.98
_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
  Fe  Fe1  1  0.74  0.74  0.74  1.0
  Os  Os2  1  0.3  0.86  0.3  1.0
  Os  Os3  1  0.87  0.08  0.08  1.0

Cr Fe Os Os
Cr Fe Os Os 0 3 o o o 0 1 o o o 0 2 o o o 2 3 o o o 