data_CoOs2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.37
_cell_length_b   8.37
_cell_length_c   8.37
_cell_angle_alpha   19.38
_cell_angle_beta   19.38
_cell_angle_gamma   19.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoOs2Se
_chemical_formula_sum   'Co1 Os2 Se1'
_cell_volume   56.51
_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
  Co  Co0  1  0.0  0.0  0.57  1.0
  Os  Os1  1  0.0  0.0  0.04  1.0
  Os  Os2  1  0.0  0.0  0.16  1.0
  Se  Se3  1  0.0  0.0  0.19  1.0

data_CoOs2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.88
_cell_length_b   2.82
_cell_length_c   8.37
_cell_angle_alpha   90.0
_cell_angle_beta   101.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CoOs2Se
_chemical_formula_sum   'Co2 Os4 Se2'
_cell_volume   113.01
_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
  Co  Co0  2  -0.0  0.0  0.43  1.0
  Os  Os1  2  -0.0  0.0  0.84  1.0
  Os  Os2  2  -0.0  0.0  0.96  1.0
  Se  Se3  2  -0.0  0.0  0.81  1.0

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