data_CoSb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   130.7
_cell_angle_beta   130.7
_cell_angle_gamma   72.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoSb2Se
_chemical_formula_sum   'Co1 Sb2 Se1'
_cell_volume   84.64
_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  0.0  1.0
  Sb  Sb1  1  0.22  0.0  0.15  1.0
  Sb  Sb2  1  0.0  0.0  0.3  1.0
  Se  Se3  1  0.0  0.22  0.15  1.0

data_CoSb2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   5.32
_cell_angle_alpha   114.65
_cell_angle_beta   114.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoSb2Se
_chemical_formula_sum   'Co1 Sb2 Se1'
_cell_volume   84.64
_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  0.0  1.0
  Sb  Sb1  1  0.7  0.0  0.7  1.0
  Sb  Sb2  1  0.85  0.0  0.07  1.0
  Se  Se3  1  0.07  0.22  0.07  1.0

Co Sb Sb Se
Co Sb Sb Se 0 3 o o o 0 1 o o o 0 2 o o o 1 2 o o o 2 3 o o o 