data_FePSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   131.88
_cell_angle_beta   131.88
_cell_angle_gamma   70.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FePSe2
_chemical_formula_sum   'Fe1 P1 Se2'
_cell_volume   66.49
_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
  Fe  Fe0  1  0.0  0.02  0.03  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.02  0.0  0.03  1.0
  Se  Se3  1  0.0  0.0  0.06  1.0

data_FePSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   4.97
_cell_angle_alpha   114.06
_cell_angle_beta   114.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FePSe2
_chemical_formula_sum   'Fe1 P1 Se2'
_cell_volume   66.49
_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
  Fe  Fe0  1  1.0  0.02  1.0  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.94  0.0  0.94  1.0
  Se  Se3  1  0.97  0.0  1.0  1.0

Fe P Se Se
Fe P Se Se 0 1 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 