data_Ca2LaBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.6
_cell_length_b   6.6
_cell_length_c   6.6
_cell_angle_alpha   136.18
_cell_angle_beta   136.18
_cell_angle_gamma   63.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaBi
_chemical_formula_sum   'Ca2 La1 Bi1'
_cell_volume   135.88
_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  Ca1  1  0.0  0.0  0.0  1.0
  Ca  Ca2  1  0.46  0.0  0.8  1.0
  La  La3  1  0.0  0.0  0.6  1.0
  Bi  Bi0  1  0.0  0.46  0.8  1.0

data_Ca2LaBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   6.6
_cell_angle_alpha   111.91
_cell_angle_beta   111.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaBi
_chemical_formula_sum   'Ca2 La1 Bi1'
_cell_volume   135.88
_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  0.2  0.0  0.66  1.0
  La  La2  1  0.4  0.0  0.4  1.0
  Bi  Bi3  1  0.66  0.46  0.66  1.0

Ca Ca La Bi