data_ZrP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   10.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrP3
_chemical_formula_sum   'Zr4 P12'
_cell_volume   266.68
_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
  Zr  Zr12  1  0.0  0.0  0.14  1.0
  Zr  Zr13  1  0.0  0.0  0.0  1.0
  Zr  Zr14  1  0.74  0.58  0.71  1.0
  Zr  Zr15  1  0.0  0.16  0.57  1.0
  P  P0  1  0.63  0.37  0.14  1.0
  P  P1  1  0.63  0.37  0.0  1.0
  P  P2  1  0.37  0.37  0.14  1.0
  P  P3  1  0.74  0.0  0.14  1.0
  P  P4  1  0.74  0.0  0.0  1.0
  P  P5  1  0.37  0.37  0.0  1.0
  P  P6  1  0.55  0.05  0.71  1.0
  P  P7  1  0.19  0.69  0.57  1.0
  P  P8  1  0.45  0.05  0.71  1.0
  P  P9  1  0.0  0.38  0.71  1.0
  P  P10  1  0.74  0.36  0.57  1.0
  P  P11  1  0.28  0.69  0.57  1.0

data_ZrP3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   10.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrP3
_chemical_formula_sum   'Zr4 P12'
_cell_volume   266.68
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.0  0.14  1.0
  Zr  Zr2  1  0.0  0.16  0.57  1.0
  Zr  Zr3  1  0.74  0.58  0.71  1.0
  P  P4  1  0.0  0.38  0.71  1.0
  P  P5  1  0.19  0.69  0.57  1.0
  P  P6  1  0.28  0.69  0.57  1.0
  P  P7  1  0.37  0.37  -0.0  1.0
  P  P8  1  0.37  0.37  0.14  1.0
  P  P9  1  0.45  0.05  0.71  1.0
  P  P10  1  0.55  0.05  0.71  1.0
  P  P11  1  0.63  0.37  -0.0  1.0
  P  P12  1  0.63  0.37  0.14  1.0
  P  P13  1  0.74  0.0  -0.0  1.0
  P  P14  1  0.74  0.0  0.14  1.0
  P  P15  1  0.74  0.36  0.57  1.0

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