data_[Er3Mg6Pa3S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Mg  1.3100  1.5000  0.8600
  Pa  1.5000  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.6439]
_cell_length_b [6.6439]
_cell_length_c [18.1363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [ErMg2PaS6]
_chemical_formula_sum '[Er3 Mg6 Pa3 S18]'
_cell_volume [693.3024]
_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
[
  Er  Er0  3  0.0000  0.0000  0.6825  1
  Mg  Mg1  3  0.0000  0.0000  0.4886  1
  Mg  Mg2  3  0.0000  0.0000  0.9842  1
  Pa  Pa3  3  0.0000  0.0000  0.1781  1
  S  S4  9  0.0043  0.6903  0.5840  1
  S  S5  9  0.0151  0.3133  0.0843  1
]