data_CaSiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   3.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSiMo
_chemical_formula_sum   'Ca1 Si1 Mo1'
_cell_volume   63.49
_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
  Ca  Ca0  1  1.0  0.48  0.99  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.15  0.24  0.0  1.0

data_CaSiMo
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.29
_cell_length_b   3.98
_cell_length_c   4.29
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaSiMo
_chemical_formula_sum   'Ca1 Si1 Mo1'
_cell_volume   63.49
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  1.0  0.0  0.48  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.15  0.0  0.24  1.0

Ca Si Mo