data_ZrCo2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   3.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCo2Bi
_chemical_formula_sum   'Zr1 Co2 Bi1'
_cell_volume   66.57
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.17  0.0  0.77  1.0
  Co  Co2  1  0.0  0.17  0.77  1.0
  Bi  Bi0  1  0.17  0.17  0.0  1.0

data_ZrCo2Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   3.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrCo2Bi
_chemical_formula_sum   'Zr2 Co4 Bi2'
_cell_volume   133.14
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Zr  Zr0  2  0.0  0.0  0.0  1.0
  Co  Co1  4  0.08  0.08  0.77  1.0
  Bi  Bi2  2  0.17  0.0  -0.0  1.0

Zr Co Co Bi
Zr Co Co Bi 0 2 o o - 0 1 o o - 0 3 o o o 1 2 o o o 1 3 o o + 2 3 o o + 