data_[Pa2Mn2Se2S4]
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
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.2063]
_cell_length_b [3.8286]
_cell_length_c [8.3568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4636]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PaMnSeS2]
_chemical_formula_sum '[Pa2 Mn2 Se2 S4]'
_cell_volume [214.5751]
_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  0.2691  0.2500  0.7735  1
  Mn  Mn1  2  0.3096  0.7500  0.3180  1
  Se  Se2  2  0.0670  0.2500  0.3535  1
  S  S3  2  0.3095  0.7500  0.0224  1
  S  S4  2  0.4407  0.7500  0.6404  1
]