data_CaSc2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   120.67
_cell_angle_beta   120.67
_cell_angle_gamma   88.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2V
_chemical_formula_sum   'Ca1 Sc2 V1'
_cell_volume   96.96
_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  0.56  0.0  0.85  1.0
  Sc  Sc2  1  0.0  0.56  0.85  1.0
  V  V3  1  0.0  0.0  0.7  1.0

data_CaSc2V
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.24
_cell_length_b   7.24
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   134.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaSc2V
_chemical_formula_sum   'Ca2 Sc4 V2'
_cell_volume   193.91
_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
  Sc  Sc1  4  0.43  0.28  0.71  1.0
  V  V2  2  0.3  0.0  0.3  1.0

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