data_CaSnMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   5.6
_cell_angle_alpha   143.03
_cell_angle_beta   128.07
_cell_angle_gamma   65.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSnMo2
_chemical_formula_sum   'Ca1 Sn1 Mo2'
_cell_volume   81.92
_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  0.22  1.0
  Sn  Sn3  1  0.77  0.0  0.59  1.0
  Mo  Mo1  1  0.77  0.0  0.28  1.0
  Mo  Mo2  1  0.0  0.0  0.04  1.0

data_CaSnMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   4.9
_cell_length_c   5.6
_cell_angle_alpha   115.97
_cell_angle_beta   108.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSnMo2
_chemical_formula_sum   'Ca1 Sn1 Mo2'
_cell_volume   81.92
_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  0.78  0.78  0.78  1.0
  Sn  Sn1  1  0.18  0.41  0.18  1.0
  Mo  Mo2  1  0.5  0.72  0.5  1.0
  Mo  Mo3  1  0.96  0.96  0.96  1.0

Ca Sn Mo Mo
Ca Sn Mo Mo 0 3 o o o 0 2 - o o 1 2 o o o 1 3 + o + 