data_MgZr2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   4.58
_cell_length_c   6.3
_cell_angle_alpha   90.0
_cell_angle_beta   97.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Bi
_chemical_formula_sum   'Mg1 Zr2 Bi1'
_cell_volume   93.51
_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  Mg1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.55  0.29  0.51  1.0
  Zr  Zr3  1  0.88  0.29  0.73  1.0
  Bi  Bi0  1  0.58  0.0  0.12  1.0

data_MgZr2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.58
_cell_length_c   6.3
_cell_angle_alpha   90.0
_cell_angle_beta   97.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Bi
_chemical_formula_sum   'Mg1 Zr2 Bi1'
_cell_volume   93.51
_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
  Zr  Zr1  1  0.55  0.29  0.51  1.0
  Zr  Zr2  1  0.88  0.29  0.73  1.0
  Bi  Bi3  1  0.58  0.0  0.12  1.0

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