data_CaVBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   4.65
_cell_angle_alpha   108.7
_cell_angle_beta   108.7
_cell_angle_gamma   40.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaVBi2
_chemical_formula_sum   'Ca1 V1 Bi2'
_cell_volume   106.69
_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  Ca2  1  0.94  0.0  0.41  1.0
  V  V3  1  0.24  0.0  0.8  1.0
  Bi  Bi0  1  0.99  0.0  0.3  1.0
  Bi  Bi1  1  0.79  0.0  0.05  1.0

data_CaVBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.22
_cell_length_b   4.65
_cell_length_c   6.15
_cell_angle_alpha   108.7
_cell_angle_beta   110.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaVBi2
_chemical_formula_sum   'Ca1 V1 Bi2'
_cell_volume   106.69
_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  0.41  0.94  1.0
  V  V1  1  0.0  0.8  0.24  1.0
  Bi  Bi2  1  0.0  0.05  0.79  1.0
  Bi  Bi3  1  0.0  0.3  0.99  1.0

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