data_[Ca2Ni1Sn1H1]
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
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.2934]
_cell_length_b [5.2934]
_cell_length_c [3.5188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ca2NiSnH]
_chemical_formula_sum '[Ca2 Ni1 Sn1 H1]'
_cell_volume [98.5942]
_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  2  0.0000  0.5000  0.0000  1
  Ni  Ni1  1  0.0000  0.0000  0.5000  1
  Sn  Sn2  1  0.5000  0.5000  0.5000  1
  H  H3  1  0.0000  0.0000  0.0000  1
]