data_Ca2SiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   9.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2SiNi
_chemical_formula_sum   'Ca4 Si2 Ni2'
_cell_volume   201.22
_cell_formula_units_Z   2
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  0.81  0.91  1.0
  Ca  Ca1  1  0.43  0.4  1.0  1.0
  Ca  Ca2  1  0.43  0.4  0.91  1.0
  Ca  Ca3  1  0.0  0.81  0.82  1.0
  Si  Si6  1  0.0  0.0  0.0  1.0
  Si  Si7  1  0.0  0.0  0.91  1.0
  Ni  Ni4  1  0.0  0.81  0.45  1.0
  Ni  Ni5  1  0.43  0.4  0.36  1.0

data_Ca2SiNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   9.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2SiNi
_chemical_formula_sum   'Ca4 Si2 Ni2'
_cell_volume   201.22
_cell_formula_units_Z   2
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  0.81  0.82  1.0
  Ca  Ca1  1  0.0  0.81  0.91  1.0
  Ca  Ca2  1  0.43  0.4  0.91  1.0
  Ca  Ca3  1  0.43  0.4  1.0  1.0
  Si  Si4  1  0.0  0.0  0.0  1.0
  Si  Si5  1  0.0  0.0  0.91  1.0
  Ni  Ni6  1  0.0  0.81  0.45  1.0
  Ni  Ni7  1  0.43  0.4  0.36  1.0

Ca Ca Ca Ca Si Si Ni Ni
Ca Ca Ca Ca Si Si Ni Ni 0 5 o + o 0 3 o o o 1 2 o o o 4 5 o o - 6 7 - o o 6 7 o + o 