data_BaP2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   3.74
_cell_length_c   6.42
_cell_angle_alpha   90.0
_cell_angle_beta   113.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaP2Se
_chemical_formula_sum   'Ba1 P2 Se1'
_cell_volume   113.75
_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  0.47  0.87  0.66  1.0
  P  P1  1  0.98  0.0  0.86  1.0
  P  P2  1  0.06  0.87  0.97  1.0
  Se  Se3  1  0.94  0.0  0.29  1.0

data_BaP2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   5.14
_cell_length_c   6.42
_cell_angle_alpha   113.01
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaP2Se
_chemical_formula_sum   'Ba1 P2 Se1'
_cell_volume   113.75
_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  0.13  0.53  0.34  1.0
  P  P1  1  0.0  0.02  0.14  1.0
  P  P2  1  0.13  0.94  0.03  1.0
  Se  Se3  1  0.0  0.06  0.71  1.0

Ba P P Se