data_CaYNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   4.75
_cell_angle_alpha   101.19
_cell_angle_beta   101.19
_cell_angle_gamma   36.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYNi2
_chemical_formula_sum   'Ca1 Y1 Ni2'
_cell_volume   79.66
_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  0.88  0.0  0.79  1.0
  Y  Y3  1  0.57  0.0  0.98  1.0
  Ni  Ni1  1  0.2  0.0  0.51  1.0
  Ni  Ni2  1  0.3  0.0  0.35  1.0

data_CaYNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.75
_cell_length_c   5.39
_cell_angle_alpha   101.19
_cell_angle_beta   108.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYNi2
_chemical_formula_sum   'Ca1 Y1 Ni2'
_cell_volume   79.66
_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  0.79  0.88  1.0
  Y  Y1  1  0.0  0.98  0.57  1.0
  Ni  Ni2  1  0.0  0.35  0.3  1.0
  Ni  Ni3  1  0.0  0.51  0.2  1.0

Ca Y Ni Ni