data_[Mg3Pa3Cr6S18]
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
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.3649]
_cell_length_b [6.3649]
_cell_length_c [17.2770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [MgPa(CrS3)2]
_chemical_formula_sum '[Mg3 Pa3 Cr6 S18]'
_cell_volume [606.1490]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.6849  1
  Pa  Pa1  3  0.0000  0.0000  0.1825  1
  Cr  Cr2  3  0.0000  0.0000  0.4920  1
  Cr  Cr3  3  0.0000  0.0000  0.9906  1
  S  S4  9  0.0071  0.3691  0.7472  1
  S  S5  9  0.0125  0.6310  0.2495  1
]