data_ZrSi2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.63
_cell_length_b   7.63
_cell_length_c   7.63
_cell_angle_alpha   24.62
_cell_angle_beta   24.62
_cell_angle_gamma   24.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSi2P
_chemical_formula_sum   'Zr1 Si2 P1'
_cell_volume   67.72
_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  Zr3  1  0.0  0.0  0.09  1.0
  Si  Si1  1  0.0  0.0  0.86  1.0
  Si  Si2  1  0.0  0.0  0.31  1.0
  P  P0  1  0.0  0.0  0.0  1.0

data_ZrSi2P
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.63
_cell_length_b   3.25
_cell_length_c   7.63
_cell_angle_alpha   90.0
_cell_angle_beta   104.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrSi2P
_chemical_formula_sum   'Zr2 Si4 P2'
_cell_volume   135.44
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.91  1.0
  Si  Si1  2  0.0  0.0  0.14  1.0
  Si  Si2  2  0.0  0.0  0.69  1.0
  P  P3  2  0.0  0.0  0.0  1.0

Zr Si Si P
Zr Si Si P 0 3 o o o 0 2 o o o 1 3 o o + 