data_ZnP2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.05
_cell_length_b   8.05
_cell_length_c   8.05
_cell_angle_alpha   157.95
_cell_angle_beta   153.49
_cell_angle_gamma   34.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnP2Se
_chemical_formula_sum   'Zn1 P2 Se1'
_cell_volume   87.37
_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  Zn3  1  0.0  0.0  0.29  1.0
  P  P0  1  0.54  0.0  0.53  1.0
  P  P1  1  0.0  0.0  0.01  1.0
  Se  Se2  1  0.54  0.0  0.23  1.0

data_ZnP2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.69
_cell_length_c   8.05
_cell_angle_alpha   103.25
_cell_angle_beta   101.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnP2Se
_chemical_formula_sum   'Zn1 P2 Se1'
_cell_volume   87.37
_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  0.0  0.29  0.29  1.0
  P  P1  1  0.0  0.01  0.01  1.0
  P  P2  1  0.0  0.53  0.99  1.0
  Se  Se3  1  0.0  0.23  0.69  1.0

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