data_Cu2BiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   4.13
_cell_length_c   4.83
_cell_angle_alpha   90.0
_cell_angle_beta   107.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2BiSe
_chemical_formula_sum   'Cu2 Bi1 Se1'
_cell_volume   81.83
_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  0.78  0.0  0.28  1.0
  Cu  Cu2  1  0.86  0.06  0.52  1.0
  Bi  Bi0  1  0.29  0.06  0.89  1.0
  Se  Se3  1  0.96  0.0  0.86  1.0

data_Cu2BiSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.13
_cell_length_b   4.29
_cell_length_c   4.83
_cell_angle_alpha   107.04
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2BiSe
_chemical_formula_sum   'Cu2 Bi1 Se1'
_cell_volume   81.83
_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  0.22  0.72  1.0
  Cu  Cu1  1  0.94  0.14  0.48  1.0
  Bi  Bi2  1  0.94  0.71  0.11  1.0
  Se  Se3  1  0.0  0.04  0.14  1.0

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