data_Pa3Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   131.87
_cell_angle_beta   131.87
_cell_angle_gamma   70.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa3Zn
_chemical_formula_sum   'Pa3 Zn1'
_cell_volume   89.8
_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
  Pa  Pa0  1  0.0  0.24  0.24  1.0
  Pa  Pa1  1  0.24  0.0  0.24  1.0
  Pa  Pa2  1  0.0  0.0  0.48  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0

data_Pa3Zn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   5.49
_cell_angle_alpha   90.0
_cell_angle_beta   125.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Pa3Zn
_chemical_formula_sum   'Pa6 Zn2'
_cell_volume   179.6
_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
  Pa  Pa0  4  0.38  0.38  0.0  1.0
  Pa  Pa1  2  0.0  0.0  0.48  1.0
  Zn  Zn2  2  0.0  0.0  0.0  1.0

Pa Pa Pa Zn
Pa Pa Pa Zn 0 3 o o o 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 2 3 o o + 