data_Zr3P5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   4.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3P5
_chemical_formula_sum   'Zr3 P5'
_cell_volume   135.81
_cell_formula_units_Z   1
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  Zr5  1  0.36  0.0  0.0  1.0
  Zr  Zr6  1  0.36  0.58  0.42  1.0
  Zr  Zr7  1  0.36  0.42  0.42  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.68  0.09  0.0  1.0
  P  P2  1  0.68  0.91  0.0  1.0
  P  P3  1  0.14  0.0  0.42  1.0
  P  P4  1  0.57  0.0  0.42  1.0

data_Zr3P5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.85
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   102.35
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3P5
_chemical_formula_sum   'Zr3 P5'
_cell_volume   135.81
_cell_formula_units_Z   1
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  0.36  0.0  1.0
  Zr  Zr1  1  0.42  0.36  0.42  1.0
  Zr  Zr2  1  0.42  0.36  0.58  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  P  P4  1  0.0  0.68  0.09  1.0
  P  P5  1  0.0  0.68  0.91  1.0
  P  P6  1  0.42  0.14  0.0  1.0
  P  P7  1  0.42  0.57  0.0  1.0

Zr Zr Zr P P P P P
Zr Zr Zr P P P P P 0 3 o o o 0 5 o - o 0 4 o o o 0 6 o o o 0 7 o o o 1 2 o o o 1 7 o + o 2 6 o o o 3 5 - - o 3 4 - o o 3 6 o o o 4 5 o - o 4 7 o o o 5 7 o + o 6 7 o o o 