data_Ca2VSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   131.98
_cell_angle_beta   131.98
_cell_angle_gamma   70.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VSb
_chemical_formula_sum   'Ca2 V1 Sb1'
_cell_volume   103.38
_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  0.34  0.35  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  V  V3  1  0.0  0.0  0.71  1.0
  Sb  Sb2  1  0.34  0.0  0.35  1.0

data_Ca2VSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   5.76
_cell_angle_alpha   114.01
_cell_angle_beta   114.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VSb
_chemical_formula_sum   'Ca2 V1 Sb1'
_cell_volume   103.38
_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
  Ca  Ca1  1  0.01  0.35  0.01  1.0
  V  V2  1  0.71  0.71  0.71  1.0
  Sb  Sb3  1  0.35  0.01  0.01  1.0

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