data_Zn2BiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   141.04
_cell_angle_beta   119.87
_cell_angle_gamma   74.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2BiSe
_chemical_formula_sum   'Zn2 Bi1 Se1'
_cell_volume   90.56
_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
  Zn  Zn2  1  0.85  0.0  0.0  1.0
  Zn  Zn3  1  0.0  0.0  0.9  1.0
  Bi  Bi0  1  0.85  0.0  0.3  1.0
  Se  Se1  1  0.0  0.0  0.07  1.0

data_Zn2BiSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   60.13
_cell_angle_beta   70.52
_cell_angle_gamma   70.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2BiSe
_chemical_formula_sum   'Zn2 Bi1 Se1'
_cell_volume   90.56
_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
  Zn  Zn0  1  0.15  0.85  1.0  1.0
  Zn  Zn1  1  0.9  0.0  0.1  1.0
  Bi  Bi2  1  0.45  0.85  0.7  1.0
  Se  Se3  1  0.07  0.0  0.93  1.0

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