data_BaCo2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   124.19
_cell_angle_beta   111.93
_cell_angle_gamma   93.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCo2Bi
_chemical_formula_sum   'Ba1 Co2 Bi1'
_cell_volume   105.09
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Co  Co2  1  0.47  0.0  0.51  1.0
  Co  Co3  1  0.0  0.95  0.1  1.0
  Bi  Bi1  1  0.0  0.0  0.61  1.0

data_BaCo2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.94
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   68.07
_cell_angle_beta   62.1
_cell_angle_gamma   62.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCo2Bi
_chemical_formula_sum   'Ba1 Co2 Bi1'
_cell_volume   105.09
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.0  0.53  0.51  1.0
  Co  Co2  1  0.95  -0.0  0.15  1.0
  Bi  Bi3  1  0.0  -0.0  0.61  1.0

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