data_[Pa8Mn4Cu4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Mn  1.5500  1.4000  0.6483
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.7610]
_cell_length_b [16.0350]
_cell_length_c [11.0765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pa2MnCuS5]
_chemical_formula_sum '[Pa8 Mn4 Cu4 S20]'
_cell_volume [667.9933]
_cell_formula_units_Z [4]
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  4  0.0000  0.1123  0.6896  1
  Pa  Pa1  4  0.0000  0.1280  0.3072  1
  Mn  Mn2  4  0.0000  0.1971  0.0122  1
  Cu  Cu3  4  0.0000  0.4341  0.4551  1
  S  S4  4  0.0000  0.0422  0.0630  1
  S  S5  4  0.0000  0.2915  0.6643  1
  S  S6  4  0.0000  0.3064  0.3498  1
  S  S7  4  0.0000  0.3543  0.0047  1
  S  S8  4  0.0000  0.4975  0.7780  1
]