data_CuBiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.15
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   108.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBiSe2
_chemical_formula_sum   'Cu1 Bi1 Se2'
_cell_volume   98.39
_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
  Cu  Cu1  1  0.42  0.0  0.31  1.0
  Bi  Bi0  1  0.47  0.07  0.95  1.0
  Se  Se2  1  0.75  0.07  0.22  1.0
  Se  Se3  1  0.74  0.0  0.59  1.0

data_CuBiSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   4.41
_cell_length_c   5.66
_cell_angle_alpha   108.14
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBiSe2
_chemical_formula_sum   'Cu1 Bi1 Se2'
_cell_volume   98.39
_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
  Cu  Cu0  1  0.0  0.58  0.69  1.0
  Bi  Bi1  1  0.93  0.53  0.05  1.0
  Se  Se2  1  0.0  0.26  0.41  1.0
  Se  Se3  1  0.93  0.25  0.78  1.0

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