data_ZrCr5P3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89
_cell_length_b   3.65
_cell_length_c   9.35
_cell_angle_alpha   90.0
_cell_angle_beta   100.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCr5P3
_chemical_formula_sum   'Zr2 Cr10 P6'
_cell_volume   231.72
_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  0.03  0.91  0.17  1.0
  Zr  Zr1  1  0.2  0.74  0.03  1.0
  Cr  Cr2  1  0.52  0.91  0.66  1.0
  Cr  Cr3  1  0.19  0.74  0.51  1.0
  Cr  Cr4  1  0.78  0.74  0.43  1.0
  Cr  Cr5  1  0.45  0.91  0.78  1.0
  Cr  Cr6  1  0.51  0.74  0.52  1.0
  Cr  Cr7  1  0.72  0.91  0.69  1.0
  Cr  Cr8  1  0.14  0.91  0.55  1.0
  Cr  Cr9  1  0.09  0.74  0.66  1.0
  Cr  Cr10  1  0.04  0.91  0.69  1.0
  Cr  Cr11  1  0.71  0.74  0.55  1.0
  P  P12  1  0.08  0.91  0.05  1.0
  P  P13  1  0.15  0.74  0.15  1.0
  P  P14  1  0.34  0.91  0.99  1.0
  P  P15  1  0.89  0.74  0.22  1.0
  P  P16  1  0.55  0.91  0.09  1.0
  P  P17  1  0.68  0.74  0.12  1.0

data_ZrCr5P3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.65
_cell_length_b   6.89
_cell_length_c   9.35
_cell_angle_alpha   100.22
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrCr5P3
_chemical_formula_sum   'Zr2 Cr10 P6'
_cell_volume   231.72
_cell_formula_units_Z   2
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
  Zr  Zr0  2  0.09  0.41  0.57  1.0
  Cr  Cr1  2  0.09  0.11  0.08  1.0
  Cr  Cr2  2  0.09  0.42  0.09  1.0
  Cr  Cr3  2  0.09  0.53  0.94  1.0
  Cr  Cr4  2  0.09  0.83  0.17  1.0
  Cr  Cr5  2  0.09  0.91  0.06  1.0
  P  P6  2  0.09  0.47  0.45  1.0
  P  P7  2  0.09  0.72  0.38  1.0
  P  P8  2  0.09  0.94  0.49  1.0

Zr Zr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr P P P P P P
Zr Zr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr P P P P P P 0 15 - o o 0 13 o o o 0 12 o o o 1 13 o o o 1 12 o o o 1 14 o o - 2 6 o o o 2 5 o o o 2 7 o o o 3 8 o o o 4 11 o o o 6 11 o o o 7 11 o o o 9 10 o o o 12 13 o o o 16 17 o o o 