data_[Ca2Ce1Sm1Se4]
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
  Sm  1.1700  1.8500  1.2290
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.2215]
_cell_length_b [4.1704]
_cell_length_c [7.3735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0543]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2CeSmSe4]
_chemical_formula_sum '[Ca2 Ce1 Sm1 Se4]'
_cell_volume [209.8954]
_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
  Ce  Ce2  1  0.5000  0.5000  0.0000  1
  Sm  Sm3  1  0.0000  0.0000  0.0000  1
  Se  Se4  2  0.2461  0.0000  0.7444  1
  Se  Se5  2  0.2494  0.5000  0.2535  1
]