data_[Ca4Sn4Se4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.8406]
_cell_length_b [6.9213]
_cell_length_c [8.0775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CaSnSeO]
_chemical_formula_sum '[Ca4 Sn4 Se4 O4]'
_cell_volume [382.4326]
_cell_formula_units_Z [4]
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  4  0.0242  0.1749  0.4721  1
  Sn  Sn1  4  0.0108  0.1714  0.9839  1
  Se  Se2  4  0.2381  0.5021  0.7607  1
  O  O3  4  0.1743  0.9318  0.0010  1
]