data_[Ca2Tm1Pu1S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tm  1.2500  1.7500  1.0950
  Pu  1.2800  1.7500  0.9675
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.8527]
_cell_length_b [3.9529]
_cell_length_c [6.9161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3249]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2TmPuS4]
_chemical_formula_sum '[Ca2 Tm1 Pu1 S4]'
_cell_volume [176.7857]
_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
[
  Ca  Ca0  1  0.0000  0.5000  0.5000  1
  Ca  Ca1  1  0.5000  0.0000  0.5000  1
  Tm  Tm2  1  0.5000  0.5000  0.0000  1
  Pu  Pu3  1  0.0000  0.0000  0.0000  1
  S  S4  2  0.2540  0.5000  0.2449  1
  S  S5  2  0.2594  0.0000  0.7579  1
]