data_[Ca2Ni2Sn4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ni  1.9100  1.3500  0.7400
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.4484]
_cell_length_b [4.4551]
_cell_length_c [9.7113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7897]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaNiSn2]
_chemical_formula_sum '[Ca2 Ni2 Sn4]'
_cell_volume [188.4005]
_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  0.3700  0.7500  0.7746  1.0
  Ni  Ni1  2  0.1822  0.7500  0.3553  1.0
  Sn  Sn2  2  0.0771  0.7500  0.0922  1.0
  Sn  Sn3  2  0.2507  0.2500  0.4986  1.0
]