data_CaIn2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   43.03
_cell_angle_beta   43.03
_cell_angle_gamma   43.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIn2Ni
_chemical_formula_sum   'Ca1 In2 Ni1'
_cell_volume   95.55
_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  0.0  1.0
  In  In1  1  0.0  0.0  0.55  1.0
  In  In2  1  0.0  0.0  0.02  1.0
  Ni  Ni3  1  0.0  0.0  0.28  1.0

data_CaIn2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.74
_cell_length_b   4.47
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   115.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaIn2Ni
_chemical_formula_sum   'Ca2 In4 Ni2'
_cell_volume   191.1
_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  2  0.0  0.0  0.0  1.0
  In  In1  2  0.0  0.0  0.55  1.0
  In  In2  2  0.0  0.0  0.02  1.0
  Ni  Ni3  2  0.0  0.0  0.28  1.0

Ca In In Ni
Ca In In Ni 0 2 o o o 0 3 o o o 1 3 o o o 2 3 o o o 