data_ZrFe6P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   9.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFe6P
_chemical_formula_sum   'Zr2 Fe12 P2'
_cell_volume   207.58
_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
  Zr  Zr14  1  0.58  0.49  0.76  1.0
  Zr  Zr15  1  0.0  0.98  0.25  1.0
  Fe  Fe0  1  0.15  0.64  0.36  1.0
  Fe  Fe1  1  0.85  0.64  0.36  1.0
  Fe  Fe2  1  0.0  0.65  0.36  1.0
  Fe  Fe3  1  0.85  0.64  0.17  1.0
  Fe  Fe4  1  0.15  0.64  0.17  1.0
  Fe  Fe5  1  0.0  0.65  0.17  1.0
  Fe  Fe6  1  0.43  0.82  0.66  1.0
  Fe  Fe7  1  0.73  0.82  0.66  1.0
  Fe  Fe8  1  0.58  0.82  0.66  1.0
  Fe  Fe9  1  0.73  0.82  0.85  1.0
  Fe  Fe10  1  0.43  0.82  0.85  1.0
  Fe  Fe11  1  0.58  0.82  0.85  1.0
  P  P12  1  0.0  0.0  0.76  1.0
  P  P13  1  0.0  0.0  0.25  1.0

data_ZrFe6P
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   9.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFe6P
_chemical_formula_sum   'Zr2 Fe12 P2'
_cell_volume   207.58
_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
  Zr  Zr0  1  -0.0  0.98  0.25  1.0
  Zr  Zr1  1  0.58  0.49  0.76  1.0
  Fe  Fe2  1  -0.0  0.65  0.17  1.0
  Fe  Fe3  1  -0.0  0.65  0.36  1.0
  Fe  Fe4  1  0.15  0.64  0.17  1.0
  Fe  Fe5  1  0.15  0.64  0.36  1.0
  Fe  Fe6  1  0.43  0.82  0.66  1.0
  Fe  Fe7  1  0.43  0.82  0.85  1.0
  Fe  Fe8  1  0.58  0.82  0.66  1.0
  Fe  Fe9  1  0.58  0.82  0.85  1.0
  Fe  Fe10  1  0.73  0.82  0.66  1.0
  Fe  Fe11  1  0.73  0.82  0.85  1.0
  Fe  Fe12  1  0.85  0.64  0.17  1.0
  Fe  Fe13  1  0.85  0.64  0.36  1.0
  P  P14  1  0.0  0.0  0.25  1.0
  P  P15  1  0.0  0.0  0.76  1.0

Zr Zr Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe P P
Zr Zr Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe P P 0 10 o o o 0 9 o o o 0 13 o o o 0 11 o o o 1 15 o + o 2 4 o o o 3 4 + o o 5 7 + o o 6 7 o o o 8 10 o o o 9 10 o o o 9 14 + + o 11 13 o o o 11 14 + + o 12 13 o o o 