data_CrOsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   145.62
_cell_angle_beta   112.71
_cell_angle_gamma   77.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrOsSe2
_chemical_formula_sum   'Cr1 Os1 Se2'
_cell_volume   65.7
_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
  Os  Os1  1  0.0  0.0  0.93  1.0
  Se  Se2  1  0.0  0.8  0.03  1.0
  Se  Se3  1  0.49  0.0  0.9  1.0

data_CrOsSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   67.29
_cell_angle_beta   72.81
_cell_angle_gamma   72.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrOsSe2
_chemical_formula_sum   'Cr1 Os1 Se2'
_cell_volume   65.7
_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
  Os  Os1  1  0.0  -0.0  0.93  1.0
  Se  Se2  1  0.0  0.51  0.9  1.0
  Se  Se3  1  0.8  -0.0  0.23  1.0

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