data_[Pa4Re1P1Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Re  1.9000  1.3500  0.7125
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.0321]
_cell_length_b [3.9521]
_cell_length_c [7.1317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0794]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Pa4RePSe2]
_chemical_formula_sum '[Pa4 Re1 P1 Se2]'
_cell_volume [188.4185]
_cell_formula_units_Z [1]
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  0.2469  0.5000  0.2288  1
  Pa  Pa1  2  0.2624  0.0000  0.7738  1
  Re  Re2  1  0.5000  0.5000  0.0000  1
  P  P3  1  0.0000  0.0000  0.0000  1
  Se  Se4  1  0.0000  0.5000  0.5000  1
  Se  Se5  1  0.5000  0.0000  0.5000  1
]