data_Ca2YV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   9.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YV
_chemical_formula_sum   'Ca2 Y1 V1'
_cell_volume   121.79
_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  0.1  1.0
  Ca  Ca1  1  0.45  0.0  0.68  1.0
  Y  Y3  1  0.45  0.0  0.01  1.0
  V  V2  1  0.0  0.0  0.66  1.0

data_Ca2YV
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   9.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YV
_chemical_formula_sum   'Ca2 Y1 V1'
_cell_volume   121.79
_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  0.1  1.0
  Ca  Ca1  1  0.45  0.0  0.68  1.0
  Y  Y2  1  0.45  0.0  0.01  1.0
  V  V3  1  0.0  0.0  0.66  1.0

Ca Ca Y V