data_Fe3P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3P
_chemical_formula_sum   'Fe6 P2'
_cell_volume   89.11
_cell_formula_units_Z   2
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  0.22  0.24  0.17  1.0
  Fe  Fe1  1  0.22  0.76  0.06  1.0
  Fe  Fe2  1  0.09  0.64  0.17  1.0
  Fe  Fe3  1  0.34  0.36  0.06  1.0
  Fe  Fe4  1  0.34  0.64  0.17  1.0
  Fe  Fe5  1  0.09  0.36  0.06  1.0
  P  P6  1  0.22  0.59  0.06  1.0
  P  P7  1  0.22  0.41  0.17  1.0

data_Fe3P
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   4.23
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   Fe3P
_chemical_formula_sum   'Fe6 P2'
_cell_volume   89.13
_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'
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  4  0.06  0.12  0.64  1.0
  Fe  Fe1  2  0.06  0.0  0.24  1.0
  P  P2  2  0.06  0.0  0.41  1.0

Fe Fe Fe Fe Fe Fe P P
Fe Fe Fe Fe Fe Fe P P 0 5 o o o 0 7 o o o 0 3 o o o 1 2 o o o 1 6 o o o 1 4 o o o 2 6 o o o 3 7 o o o 4 6 o o o 5 7 o o o 