data_BaPSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.53
_cell_length_c   4.51
_cell_angle_alpha   66.2
_cell_angle_beta   65.7
_cell_angle_gamma   48.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPSe
_chemical_formula_sum   'Ba1 P1 Se1'
_cell_volume   92.17
_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  0.17  0.21  0.05  1.0
  P  P1  1  0.17  0.21  0.65  1.0
  Se  Se2  1  0.17  0.21  0.4  1.0

data_BaPSe
_symmetry_space_group_name_H-M   Imm2
_cell_length_a   4.51
_cell_length_b   9.05
_cell_length_c   4.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   44
_chemical_formula_structural   BaPSe
_chemical_formula_sum   'Ba2 P2 Se2'
_cell_volume   184.35
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z+1/2'
  6  '-x+1/2, -y+1/2, z+1/2'
  7  '-x+1/2, y+1/2, z+1/2'
  8  'x+1/2, -y+1/2, z+1/2'
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  2  0.0  0.0  0.78  1.0
  P  P1  2  0.0  0.0  0.18  1.0
  Se  Se2  2  0.0  0.0  0.43  1.0

Ba P Se
Ba P Se 0 1 o o - 0 2 o o o 1 2 o o o 