data_CaBi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54
_cell_length_b   6.54
_cell_length_c   6.54
_cell_angle_alpha   142.4
_cell_angle_beta   62.66
_cell_angle_gamma   131.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBi3
_chemical_formula_sum   'Ca1 Bi3'
_cell_volume   125.65
_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  Ca3  1  0.0  0.0  0.88  1.0
  Bi  Bi0  1  0.11  0.14  0.58  1.0
  Bi  Bi1  1  0.11  0.86  0.58  1.0
  Bi  Bi2  1  0.0  0.59  0.85  1.0

data_CaBi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.21
_cell_length_b   5.34
_cell_length_c   6.54
_cell_angle_alpha   114.08
_cell_angle_beta   108.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBi3
_chemical_formula_sum   'Ca1 Bi3'
_cell_volume   125.65
_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  0.88  0.88  0.88  1.0
  Bi  Bi1  1  0.58  0.44  0.55  1.0
  Bi  Bi2  1  0.58  0.73  0.84  1.0
  Bi  Bi3  1  0.85  0.26  0.26  1.0

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