data_[Pa2Mn2Ni2S8]
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
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.3797]
_cell_length_b [6.2015]
_cell_length_c [7.3080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5979]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PaMnNiS4]
_chemical_formula_sum '[Pa2 Mn2 Ni2 S8]'
_cell_volume [268.8349]
_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
[
  Pa  Pa0  2  0.2307  0.2500  0.5335  1
  Mn  Mn1  2  0.3151  0.2500  0.0090  1
  Ni  Ni2  2  0.2288  0.7500  0.3498  1
  S  S3  4  0.0408  0.0062  0.7568  1
  S  S4  2  0.4145  0.7500  0.1373  1
  S  S5  2  0.4752  0.7500  0.6479  1
]