data_FeAsP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.81
_cell_length_c   5.85
_cell_angle_alpha   90.0
_cell_angle_beta   118.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeAsP
_chemical_formula_sum   'Fe4 As4 P4'
_cell_volume   167.19
_cell_formula_units_Z   4
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  Fe4  1  0.37  0.05  0.09  1.0
  Fe  Fe5  1  0.44  0.77  0.05  1.0
  Fe  Fe6  1  0.77  0.86  0.52  1.0
  Fe  Fe7  1  0.04  0.95  0.61  1.0
  As  As0  1  0.22  0.68  0.85  1.0
  As  As1  1  0.59  0.13  0.28  1.0
  As  As2  1  0.82  0.04  0.41  1.0
  As  As3  1  0.99  0.77  0.72  1.0
  P  P8  1  0.42  0.1  0.18  1.0
  P  P9  1  0.39  0.71  0.95  1.0
  P  P10  1  0.82  0.81  0.61  1.0
  P  P11  1  0.99  0.0  0.52  1.0

data_FeAsP
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.61
_cell_length_b   5.81
_cell_length_c   5.85
_cell_angle_alpha   90.0
_cell_angle_beta   118.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   FeAsP
_chemical_formula_sum   'Fe4 As4 P4'
_cell_volume   167.19
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.03  0.36  0.98  1.0
  Fe  Fe1  2  0.37  0.45  0.45  1.0
  As  As2  2  0.18  0.73  0.22  1.0
  As  As3  2  0.41  0.63  0.35  1.0
  P  P4  2  0.01  0.69  0.11  1.0
  P  P5  2  0.41  0.4  0.55  1.0

Fe Fe Fe Fe As As As As P P P P