data_LiZr2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67
_cell_length_b   3.67
_cell_length_c   7.11
_cell_angle_alpha   104.3
_cell_angle_beta   104.3
_cell_angle_gamma   59.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2P
_chemical_formula_sum   'Li1 Zr2 P1'
_cell_volume   79.06
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.29  0.0  0.96  1.0
  Zr  Zr3  1  0.07  0.0  0.86  1.0
  P  P1  1  0.18  0.0  0.41  1.0

data_LiZr2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   3.67
_cell_length_c   7.11
_cell_angle_alpha   104.3
_cell_angle_beta   90.0
_cell_angle_gamma   119.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr2P
_chemical_formula_sum   'Li1 Zr2 P1'
_cell_volume   79.06
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.71  0.04  1.0
  Zr  Zr2  1  0.0  0.93  0.14  1.0
  P  P3  1  0.0  0.82  0.59  1.0

Li Zr Zr P
Li Zr Zr P 0 2 o o - 0 1 o o - 0 3 o o o 1 2 o o o 1 3 + o + 1 3 o o + 1 3 o o o 2 3 o o + 2 3 o o o 2 3 - o o 3 3 o + o 3 3 + - o 3 3 + o o 