data_Ca2SiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   3.49
_cell_length_c   8.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2SiBi
_chemical_formula_sum   'Ca2 Si1 Bi1'
_cell_volume   106.87
_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  0.45  0.0  0.87  1.0
  Ca  Ca2  1  0.45  0.0  0.88  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.38  1.0

data_Ca2SiBi
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.49
_cell_length_b   3.49
_cell_length_c   8.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca2SiBi
_chemical_formula_sum   'Ca2 Si1 Bi1'
_cell_volume   106.88
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.45  0.0  0.87  1.0
  Ca  Ca1  1  0.45  0.0  0.88  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.0  0.0  0.38  1.0

Ca Ca Si Bi
Ca Ca Si Bi 0 1 o o o 0 2 + o + 0 2 o o + 1 2 + o + 1 2 o o + 2 3 o o o 3 3 o + o 3 3 + o o 