data_CuBi(PSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.6
_cell_length_b   6.6
_cell_length_c   23.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBi(PSe3)2
_chemical_formula_sum   'Cu1 Bi1 P2 Se6'
_cell_volume   884.49
_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  0.0  0.0  0.07  1.0
  Bi  Bi0  1  0.67  0.33  0.07  1.0
  P  P2  1  0.33  0.67  0.03  1.0
  P  P3  1  0.33  0.67  0.12  1.0
  Se  Se4  1  0.67  0.7  1.0  1.0
  Se  Se5  1  0.67  0.97  0.15  1.0
  Se  Se6  1  0.3  0.33  0.15  1.0
  Se  Se7  1  0.03  0.7  0.15  1.0
  Se  Se8  1  0.3  0.97  1.0  1.0
  Se  Se9  1  0.03  0.33  1.0  1.0

Cu Bi P P Se Se Se Se Se Se 0 4 - - - 0 5 - - o 0 9 o o - 0 8 o - - 0 7 o - o 0 6 o o o 1 8 o - - 1 6 o o o 1 4 o o - 1 9 + o - 1 5 o - o 1 7 + o o 2 9 o o - 2 8 o o - 2 4 o o - 2 3 o o o 3 7 o o o 3 6 o o o 3 5 o o o 
data_CuBi(PSe3)2
_symmetry_space_group_name_H-M   P312
_cell_length_a   6.6
_cell_length_b   6.6
_cell_length_c   23.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   149
_chemical_formula_structural   CuBi(PSe3)2
_chemical_formula_sum   'Cu1 Bi1 P2 Se6'
_cell_volume   884.49
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, -z'
  5  '-x+y, y, -z'
  6  'x, 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  0.0  0.0  1.0
  Bi  Bi1  1  0.67  0.33  0.0  1.0
  P  P2  2  0.33  0.67  0.95  1.0
  Se  Se3  6  0.03  0.33  0.93  1.0
