data_BaZnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.47
_cell_length_c   6.61
_cell_angle_alpha   90.0
_cell_angle_beta   105.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZnSe2
_chemical_formula_sum   'Ba1 Zn1 Se2'
_cell_volume   132.3
_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
  Ba  Ba0  1  0.79  0.24  0.19  1.0
  Zn  Zn3  1  0.52  0.0  0.26  1.0
  Se  Se1  1  0.46  0.0  0.85  1.0
  Se  Se2  1  0.62  0.24  0.27  1.0

data_BaZnSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.47
_cell_length_b   4.64
_cell_length_c   6.61
_cell_angle_alpha   105.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZnSe2
_chemical_formula_sum   'Ba1 Zn1 Se2'
_cell_volume   132.3
_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
  Ba  Ba0  1  0.76  0.21  0.81  1.0
  Zn  Zn1  1  0.0  0.48  0.74  1.0
  Se  Se2  1  0.0  0.54  0.15  1.0
  Se  Se3  1  0.76  0.38  0.73  1.0

Ba Zn Se Se
Ba Zn Se Se 0 3 o o o 0 2 o o - 1 3 o o o 1 2 o o - 2 3 o o + 