data_[Ca2In3Sn1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.5779]
_cell_length_b [5.3173]
_cell_length_c [8.7405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ca2In3Sn]
_chemical_formula_sum '[Ca2 In3 Sn1]'
_cell_volume [166.2870]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.4978  1.0
  Ca  Ca1  1  0.0000  0.5000  0.0026  1.0
  In  In2  1  0.5000  0.0000  0.1644  1.0
  In  In3  1  0.5000  0.0000  0.8283  1.0
  In  In4  1  0.5000  0.5000  0.6730  1.0
  Sn  Sn5  1  0.5000  0.5000  0.3339  1.0
]