data_CoBi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   5.77
_cell_angle_alpha   116.72
_cell_angle_beta   116.72
_cell_angle_gamma   31.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoBi2Se
_chemical_formula_sum   'Co1 Bi2 Se1'
_cell_volume   100.74
_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  Co2  1  0.65  0.0  0.91  1.0
  Bi  Bi0  1  0.96  0.0  0.12  1.0
  Bi  Bi1  1  0.12  0.0  0.63  1.0
  Se  Se3  1  0.0  0.0  1.0  1.0

data_CoBi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   5.77
_cell_length_c   6.15
_cell_angle_alpha   116.72
_cell_angle_beta   105.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoBi2Se
_chemical_formula_sum   'Co1 Bi2 Se1'
_cell_volume   100.74
_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  0.91  0.65  1.0
  Bi  Bi1  1  0.0  0.12  0.96  1.0
  Bi  Bi2  1  0.0  0.63  0.12  1.0
  Se  Se3  1  0.0  1.0  0.0  1.0

Co Bi Bi Se