data_Ca2VNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   3.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VNi
_chemical_formula_sum   'Ca2 V1 Ni1'
_cell_volume   92.66
_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  0.74  0.76  0.9  1.0
  Ca  Ca1  1  0.74  0.24  0.9  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.48  0.0  0.0  1.0

data_Ca2VNi
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.79
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca2VNi
_chemical_formula_sum   'Ca2 V1 Ni1'
_cell_volume   92.66
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.9  0.24  0.74  1.0
  V  V1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.0  0.48  1.0

Ca Ca V Ni
Ca Ca V Ni 0 3 o + + 0 2 + + + 1 3 o o + 1 2 + o + 