data_ScCrMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   139.1
_cell_angle_beta   139.1
_cell_angle_gamma   59.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCrMo2
_chemical_formula_sum   'Sc1 Cr1 Mo2'
_cell_volume   64.38
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.0  0.0  0.64  1.0
  Mo  Mo1  1  0.0  0.86  0.32  1.0
  Mo  Mo2  1  0.86  0.0  0.32  1.0

data_ScCrMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   119.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScCrMo2
_chemical_formula_sum   'Sc2 Cr2 Mo4'
_cell_volume   128.76
_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
  Sc  Sc0  2  0.0  0.0  0.0  1.0
  Cr  Cr1  2  0.14  0.5  0.64  1.0
  Mo  Mo2  4  0.39  0.07  0.45  1.0

Sc Cr Mo Mo