data_Ca2SiNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   116.04
_cell_angle_beta   116.04
_cell_angle_gamma   97.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2SiNi2
_chemical_formula_sum   'Ca2 Si1 Ni2'
_cell_volume   103.25
_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  0.74  0.72  1.0
  Ca  Ca1  1  0.74  0.0  0.72  1.0
  Si  Si4  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.0  0.23  1.0
  Ni  Ni3  1  0.0  0.0  0.63  1.0

data_Ca2SiNi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.86
_cell_length_b   7.76
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   131.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2SiNi2
_chemical_formula_sum   'Ca4 Si2 Ni4'
_cell_volume   206.5
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.16  0.13  0.28  1.0
  Si  Si1  2  0.0  0.0  0.0  1.0
  Ni  Ni2  2  0.27  0.5  0.77  1.0
  Ni  Ni3  2  0.37  0.0  0.37  1.0

Ca Ca Si Ni Ni
Ca Ca Si Ni Ni 0 4 o + o 0 2 o + + 1 4 + o o 1 2 + o + 2 3 o o o 