data_[Ca9La9Mg3Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Mg  1.3100  1.5000  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.4810]
_cell_length_b [8.4810]
_cell_length_c [20.7472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca3La3MgSe8]
_chemical_formula_sum '[Ca9 La9 Mg3 Se24]'
_cell_volume [1292.3635]
_cell_formula_units_Z [3]
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  9  0.0000  0.5000  0.5000  1
  La  La1  9  0.0000  0.5000  0.0000  1
  Mg  Mg2  3  -0.0000  -0.0000  0.0000  1
  Se  Se3  18  0.0188  0.5094  0.7464  1
  Se  Se4  6  0.0000  0.0000  0.2470  1
]