data_[Ca3Mg3In12Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.2481]
_cell_length_b [8.2481]
_cell_length_c [20.1048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaMg(InSe2)4]
_chemical_formula_sum '[Ca3 Mg3 In12 Se24]'
_cell_volume [1184.5009]
_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  3  0.0000  0.0000  0.6209  1.0
  Mg  Mg1  3  0.0000  0.0000  0.9946  1.0
  In  In2  9  0.0106  0.5053  0.5017  1.0
  In  In3  3  0.0000  0.0000  0.3799  1.0
  Se  Se4  9  0.0297  0.5149  0.7523  1.0
  Se  Se5  9  0.1839  0.3677  0.5801  1.0
  Se  Se6  3  0.0000  0.0000  0.2430  1.0
  Se  Se7  3  0.0000  0.0000  0.7596  1.0
]