data_[Ca2Sn4]
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
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.8076]
_cell_length_b [4.4297]
_cell_length_c [8.2083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2858]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaSn2]
_chemical_formula_sum '[Ca2 Sn4]'
_cell_volume [168.6232]
_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  2  0.0842  0.7500  0.1857  1.0
  Sn  Sn1  2  0.2705  0.2500  0.5168  1.0
  Sn  Sn2  2  0.4387  0.7500  0.8645  1.0
]