data_CaSc2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   6.42
_cell_length_c   6.42
_cell_angle_alpha   28.4
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Mo
_chemical_formula_sum   'Ca1 Sc2 Mo1'
_cell_volume   97.18
_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  0.51  1.0
  Sc  Sc2  1  0.0  0.0  0.12  1.0
  Sc  Sc3  1  0.48  0.0  0.65  1.0
  Mo  Mo1  1  0.48  0.0  0.01  1.0

data_CaSc2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.96
_cell_length_c   6.42
_cell_angle_alpha   90.0
_cell_angle_beta   104.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Mo
_chemical_formula_sum   'Ca1 Sc2 Mo1'
_cell_volume   97.18
_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  0.49  0.0  0.49  1.0
  Sc  Sc1  1  0.35  0.48  0.35  1.0
  Sc  Sc2  1  0.88  0.0  0.88  1.0
  Mo  Mo3  1  0.99  0.48  0.99  1.0

Ca Sc Sc Mo