data_[Ca1Ce2Th1Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ce  1.1200  1.8500  1.0800
  Th  1.3000  1.8000  1.0800
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.2811]
_cell_length_b [4.1773]
_cell_length_c [7.3098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2313]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaCe2ThSe4]
_chemical_formula_sum '[Ca1 Ce2 Th1 Se4]'
_cell_volume [209.9212]
_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  0.5000  0.5000  0.0000  1
  Ce  Ce1  1  0.0000  0.0000  0.0000  1
  Ce  Ce2  1  0.0000  0.5000  0.5000  1
  Th  Th3  1  0.5000  0.0000  0.5000  1
  Se  Se4  2  0.2525  0.5000  0.2456  1
  Se  Se5  2  0.2556  0.0000  0.7557  1
]