data_Ca2NiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   6.29
_cell_angle_alpha   147.48
_cell_angle_beta   131.98
_cell_angle_gamma   59.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NiSn
_chemical_formula_sum   'Ca2 Ni1 Sn1'
_cell_volume   98.79
_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  0.0  0.0  0.82  1.0
  Ca  Ca1  1  0.76  0.0  0.17  1.0
  Ni  Ni2  1  0.0  0.0  0.74  1.0
  Sn  Sn3  1  0.0  0.56  0.16  1.0

data_Ca2NiSn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   5.12
_cell_length_c   6.29
_cell_angle_alpha   114.01
_cell_angle_beta   106.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NiSn
_chemical_formula_sum   'Ca2 Ni1 Sn1'
_cell_volume   98.79
_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  0.18  0.18  0.18  1.0
  Ca  Ca1  1  0.59  0.83  0.59  1.0
  Ni  Ni2  1  0.26  0.26  0.26  1.0
  Sn  Sn3  1  0.84  0.4  0.4  1.0

Ca Ca Ni Sn