data_CaScV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   7.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScV2
_chemical_formula_sum   'Ca1 Sc1 V2'
_cell_volume   85.7
_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  0.61  1.0
  Sc  Sc1  1  0.65  0.65  0.49  1.0
  V  V2  1  0.0  0.0  0.4  1.0
  V  V3  1  0.65  0.65  0.35  1.0

data_CaScV2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   7.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaScV2
_chemical_formula_sum   'Ca2 Sc2 V4'
_cell_volume   171.4
_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  0.61  1.0
  Sc  Sc1  2  0.15  0.5  0.49  1.0
  V  V2  2  0.0  0.0  0.4  1.0
  V  V3  2  0.15  0.5  0.35  1.0

Ca Sc V V
Ca Sc V V 0 1 - - o 0 2 o o o 1 3 o o o 1 2 + + o 2 3 - - o 