data_FeAs2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   6.19
_cell_angle_alpha   153.25
_cell_angle_beta   138.93
_cell_angle_gamma   49.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeAs2Se
_chemical_formula_sum   'Fe1 As2 Se1'
_cell_volume   69.75
_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
  Fe  Fe2  1  0.0  0.0  0.76  1.0
  As  As0  1  0.0  0.0  0.92  1.0
  As  As1  1  0.43  0.0  0.73  1.0
  Se  Se3  1  0.0  0.17  0.05  1.0

data_FeAs2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.34
_cell_length_c   6.19
_cell_angle_alpha   110.54
_cell_angle_beta   103.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeAs2Se
_chemical_formula_sum   'Fe1 As2 Se1'
_cell_volume   69.75
_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
  Fe  Fe0  1  0.0  0.76  0.76  1.0
  As  As1  1  0.0  0.73  0.3  1.0
  As  As2  1  0.0  0.92  0.92  1.0
  Se  Se3  1  0.83  0.88  0.88  1.0

Fe As As Se
Fe As As Se 0 3 o o + 0 1 o o o 0 2 o o o 0 2 - o o 1 3 o o + 1 2 - o o 2 2 o + + 2 3 + o + 