data_[Mg2Zr6Pa4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Zr  1.3300  1.5500  0.8600
  Pa  1.5000  1.8000  1.0400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.5379]
_cell_length_b [3.3232]
_cell_length_c [6.7247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1705]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgZr3(PaN3)2]
_chemical_formula_sum '[Mg2 Zr6 Pa4 N12]'
_cell_volume [315.0056]
_cell_formula_units_Z [2]
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
[
  Mg  Mg0  2  0.0000  0.5000  0.0000  1
  Zr  Zr1  4  0.1621  0.0000  0.8296  1
  Zr  Zr2  2  0.0000  0.5000  0.5000  1
  Pa  Pa3  4  0.1637  0.0000  0.3284  1
  N  N4  4  0.0001  0.0000  0.2502  1
  N  N5  4  0.1618  0.5000  0.5938  1
  N  N6  4  0.1631  0.5000  0.0753  1
]