data_Mg2BiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   136.76
_cell_angle_beta   136.76
_cell_angle_gamma   62.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2BiMo
_chemical_formula_sum   'Mg2 Bi1 Mo1'
_cell_volume   82.49
_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  0.07  0.4  1.0
  Mg  Mg2  1  0.07  0.0  0.4  1.0
  Bi  Bi0  1  0.0  0.0  0.8  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

data_Mg2BiMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   121.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2BiMo
_chemical_formula_sum   'Mg4 Bi2 Mo2'
_cell_volume   164.99
_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
  Mg  Mg0  4  0.14  0.46  0.67  1.0
  Bi  Bi1  2  0.2  0.0  0.2  1.0
  Mo  Mo2  2  0.0  0.0  0.0  1.0

Mg Mg Bi Mo