data_CaScV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16
_cell_length_b   4.39
_cell_length_c   4.71
_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   85.95
_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
  Sc  Sc1  1  0.0  0.2  0.35  1.0
  V  V2  1  0.08  0.2  0.0  1.0
  V  V3  1  0.08  0.0  0.35  1.0

data_CaScV2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   4.39
_cell_length_c   4.71
_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   85.95
_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
  Sc  Sc1  1  0.0  0.2  0.35  1.0
  V  V2  1  0.08  0.0  0.35  1.0
  V  V3  1  0.08  0.2  0.0  1.0

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