data_CaVNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   5.32
_cell_angle_alpha   101.56
_cell_angle_beta   101.56
_cell_angle_gamma   43.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaVNi2
_chemical_formula_sum   'Ca1 V1 Ni2'
_cell_volume   68.75
_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  0.81  0.0  0.16  1.0
  V  V3  1  0.61  0.0  0.33  1.0
  Ni  Ni1  1  0.97  0.0  0.74  1.0
  Ni  Ni2  1  0.2  0.0  0.75  1.0

data_CaVNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.4
_cell_length_c   5.32
_cell_angle_alpha   101.56
_cell_angle_beta   90.0
_cell_angle_gamma   111.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaVNi2
_chemical_formula_sum   'Ca1 V1 Ni2'
_cell_volume   68.75
_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  0.19  0.84  1.0
  V  V1  1  0.0  0.39  0.67  1.0
  Ni  Ni2  1  0.0  0.03  0.26  1.0
  Ni  Ni3  1  0.0  0.8  0.25  1.0

Ca V Ni Ni