data_Co2BiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   139.05
_cell_angle_beta   117.1
_cell_angle_gamma   77.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2BiSe
_chemical_formula_sum   'Co2 Bi1 Se1'
_cell_volume   67.44
_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  0.72  0.0  0.88  1.0
  Co  Co2  1  0.0  0.56  0.94  1.0
  Bi  Bi0  1  0.0  0.0  0.82  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Co2BiSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   62.9
_cell_angle_beta   69.53
_cell_angle_gamma   69.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2BiSe
_chemical_formula_sum   'Co2 Bi1 Se1'
_cell_volume   67.44
_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  0.17  0.72  0.12  1.0
  Co  Co1  1  0.94  -0.0  0.62  1.0
  Bi  Bi2  1  0.82  0.0  0.18  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Co Co Bi Se
Co Co Bi Se 0 3 + o + 1 3 o + + 1 2 o o o 2 3 o o + 