data_CaNi2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   4.74
_cell_angle_alpha   105.61
_cell_angle_beta   105.61
_cell_angle_gamma   39.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi2Sn
_chemical_formula_sum   'Ca1 Ni2 Sn1'
_cell_volume   71.95
_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  0.72  0.0  0.97  1.0
  Ni  Ni1  1  0.89  0.0  0.46  1.0
  Ni  Ni2  1  0.42  0.0  0.27  1.0
  Sn  Sn3  1  0.12  0.0  0.65  1.0

data_CaNi2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.74
_cell_length_c   5.0
_cell_angle_alpha   105.61
_cell_angle_beta   109.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi2Sn
_chemical_formula_sum   'Ca1 Ni2 Sn1'
_cell_volume   71.95
_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  0.97  0.72  1.0
  Ni  Ni1  1  0.0  0.27  0.42  1.0
  Ni  Ni2  1  0.0  0.46  0.89  1.0
  Sn  Sn3  1  0.0  0.65  0.12  1.0

Ca Ni Ni Sn