data_[Mg3Pa1Cu8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Pa  1.5000  1.8000  1.0400
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.0428]
_cell_length_b [5.0428]
_cell_length_c [8.2450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mg3PaCu8]
_chemical_formula_sum '[Mg3 Pa1 Cu8]'
_cell_volume [181.5763]
_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
[
  Mg  Mg0  1  0.0000  0.0000  0.9565  1
  Mg  Mg1  1  0.6667  0.3333  0.0543  1
  Mg  Mg2  1  0.6667  0.3333  0.4145  1
  Pa  Pa3  1  0.0000  0.0000  0.5676  1
  Cu  Cu4  3  0.1660  0.3320  0.2491  1
  Cu  Cu5  3  0.5028  0.0056  0.7544  1
  Cu  Cu6  1  0.3333  0.6667  0.4996  1
  Cu  Cu7  1  0.3333  0.6667  0.9970  1
]