data_[Sr6Ca6Sn6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.4884]
_cell_length_b [5.1163]
_cell_length_c [14.6925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0307]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SrCaSn]
_chemical_formula_sum '[Sr6 Ca6 Sn6]'
_cell_volume [638.0740]
_cell_formula_units_Z [6]
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
[
  Sr  Sr0  2  0.0118  0.7500  0.7048  1
  Sr  Sr1  2  0.3550  0.2500  0.0862  1
  Sr  Sr2  2  0.4752  0.2500  0.3784  1
  Ca  Ca3  2  0.0147  0.7500  0.0912  1
  Ca  Ca4  2  0.1520  0.7500  0.4572  1
  Ca  Ca5  2  0.3563  0.2500  0.7888  1
  Sn  Sn6  2  0.2309  0.7500  0.9092  1
  Sn  Sn7  2  0.2346  0.2500  0.5778  1
  Sn  Sn8  2  0.2734  0.7500  0.2481  1
]