data_MgCo2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   4.07
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   94.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCo2Bi
_chemical_formula_sum   'Mg1 Co2 Bi1'
_cell_volume   71.38
_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
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.05  0.03  0.55  1.0
  Co  Co2  1  0.63  0.03  0.11  1.0
  Bi  Bi0  1  0.34  0.0  0.83  1.0

data_MgCo2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.07
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   94.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCo2Bi
_chemical_formula_sum   'Mg1 Co2 Bi1'
_cell_volume   71.38
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.05  0.03  0.55  1.0
  Co  Co2  1  0.63  0.03  0.11  1.0
  Bi  Bi3  1  0.34  0.0  0.83  1.0

Mg Co Co Bi
Mg Co Co Bi 0 2 - o o 0 3 o o - 1 3 o o o 2 3 o o - 