data_CoAsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.99
_cell_length_b   7.99
_cell_length_c   7.99
_cell_angle_alpha   23.95
_cell_angle_beta   23.95
_cell_angle_gamma   23.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoAsSe2
_chemical_formula_sum   'Co1 As1 Se2'
_cell_volume   73.96
_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  Co1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.64  1.0
  Se  Se2  1  0.0  0.0  0.38  1.0
  Se  Se3  1  0.0  0.0  0.9  1.0

data_CoAsSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.75
_cell_length_b   3.32
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   103.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CoAsSe2
_chemical_formula_sum   'Co2 As2 Se4'
_cell_volume   147.92
_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  0.0  1.0
  As  As1  2  -0.0  0.0  0.36  1.0
  Se  Se2  2  -0.0  0.0  0.1  1.0
  Se  Se3  2  0.0  0.0  0.62  1.0

Co As Se Se
Co As Se Se 0 3 o o - 1 2 o o o 1 3 o o o 