data_CrOsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   3.76
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrOsSe2
_chemical_formula_sum   'Cr1 Os1 Se2'
_cell_volume   75.75
_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  0.7  1.0
  Os  Os1  1  0.48  0.88  0.83  1.0
  Se  Se2  1  0.0  0.0  0.03  1.0
  Se  Se3  1  0.48  0.88  0.46  1.0

data_CrOsSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   3.76
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrOsSe2
_chemical_formula_sum   'Cr1 Os1 Se2'
_cell_volume   75.75
_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  0.7  1.0
  Os  Os1  1  0.48  0.88  0.83  1.0
  Se  Se2  1  0.0  0.0  0.03  1.0
  Se  Se3  1  0.48  0.88  0.46  1.0

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