data_BaZr(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   7.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr(PO4)2
_chemical_formula_sum   'Ba1 Zr1 P2 O8'
_cell_volume   171.49
_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
  Ba  Ba0  1  0.0  0.0  0.64  1.0
  Zr  Zr11  1  0.0  0.0  0.0  1.0
  P  P9  1  0.0  0.01  0.9  1.0
  P  P10  1  0.61  0.51  0.38  1.0
  O  O1  1  0.0  0.58  0.32  1.0
  O  O2  1  0.24  0.73  0.32  1.0
  O  O3  1  0.76  0.73  0.32  1.0
  O  O4  1  0.61  0.94  0.96  1.0
  O  O5  1  0.85  0.79  0.96  1.0
  O  O6  1  0.37  0.79  0.96  1.0
  O  O7  1  0.0  0.01  0.4  1.0
  O  O8  1  0.61  0.51  0.88  1.0

data_BaZr(PO4)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   7.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr(PO4)2
_chemical_formula_sum   'Ba1 Zr1 P2 O8'
_cell_volume   171.49
_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
  Ba  Ba0  1  0.0  0.0  0.64  1.0
  Zr  Zr1  1  0.0  0.0  0.0  1.0
  P  P2  1  -0.0  0.01  0.9  1.0
  P  P3  1  0.61  0.51  0.38  1.0
  O  O4  1  -0.0  0.58  0.32  1.0
  O  O5  1  -0.0  0.01  0.4  1.0
  O  O6  1  0.24  0.73  0.32  1.0
  O  O7  1  0.37  0.79  0.96  1.0
  O  O8  1  0.61  0.51  0.88  1.0
  O  O9  1  0.61  0.94  0.96  1.0
  O  O10  1  0.76  0.73  0.32  1.0
  O  O11  1  0.85  0.79  0.96  1.0

Ba Zr P P O O O O O O O O
Ba Zr P P O O O O O O O O 0 10 o o o 0 2 o o o 1 2 o o - 1 8 - - - 2 8 - - o 3 6 o o o 4 5 o o o 6 10 + + o 7 9 o o o 8 11 o o o 