data_[Ca4Sm6Mg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sm  1.1700  1.8500  1.2290
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [3.7213]
_cell_length_b [34.0594]
_cell_length_c [3.6604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ca2Sm3Mg2]
_chemical_formula_sum '[Ca4 Sm6 Mg4]'
_cell_volume [463.9390]
_cell_formula_units_Z [2]
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  0.0000  0.2993  0.5000  1
  Sm  Sm1  4  0.0000  0.4269  0.5000  1
  Sm  Sm2  2  0.0000  0.0000  0.0000  1
  Mg  Mg3  4  0.0000  0.1359  0.0000  1
]