data_CaSnMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.5
_cell_length_b   7.35
_cell_length_c   3.13
_cell_angle_alpha   80.48
_cell_angle_beta   75.25
_cell_angle_gamma   24.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSnMo
_chemical_formula_sum   'Ca1 Sn1 Mo1'
_cell_volume   67.52
_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  0.95  0.44  0.09  1.0
  Sn  Sn2  1  0.95  0.44  0.49  1.0
  Mo  Mo1  1  0.95  0.44  0.6  1.0

data_CaSnMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.9
_cell_length_b   14.18
_cell_length_c   3.13
_cell_angle_alpha   90.0
_cell_angle_beta   128.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaSnMo
_chemical_formula_sum   'Ca2 Sn2 Mo2'
_cell_volume   135.04
_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
  Ca  Ca0  2  0.02  0.5  0.96  1.0
  Sn  Sn1  2  0.12  0.0  0.56  1.0
  Mo  Mo2  2  0.01  0.0  0.45  1.0

Ca Sn Mo
Ca Sn Mo 0 1 o o o 1 2 o o o 