data_CaMg2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65
_cell_length_b   4.4
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Bi
_chemical_formula_sum   'Ca1 Mg2 Bi1'
_cell_volume   111.38
_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
  Ca  Ca1  1  0.0  0.0  0.16  1.0
  Mg  Mg2  1  0.83  0.2  0.22  1.0
  Mg  Mg3  1  0.0  0.0  0.63  1.0
  Bi  Bi0  1  0.83  0.2  0.41  1.0

data_CaMg2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   4.4
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Bi
_chemical_formula_sum   'Ca1 Mg2 Bi1'
_cell_volume   111.38
_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
  Ca  Ca0  1  0.0  0.0  0.16  1.0
  Mg  Mg1  1  0.0  0.0  0.63  1.0
  Mg  Mg2  1  0.83  0.2  0.22  1.0
  Bi  Bi3  1  0.83  0.2  0.41  1.0

Ca Mg Mg Bi