data_Sc2CrMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   145.75
_cell_angle_beta   129.0
_cell_angle_gamma   62.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CrMo
_chemical_formula_sum   'Sc2 Cr1 Mo1'
_cell_volume   73.32
_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  Sc2  1  0.0  0.0  0.12  1.0
  Sc  Sc3  1  0.0  0.38  0.19  1.0
  Cr  Cr0  1  0.0  0.0  0.42  1.0
  Mo  Mo1  1  0.63  0.0  0.72  1.0

data_Sc2CrMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   4.76
_cell_length_c   5.53
_cell_angle_alpha   115.5
_cell_angle_beta   107.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CrMo
_chemical_formula_sum   'Sc2 Cr1 Mo1'
_cell_volume   73.32
_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  Sc0  1  0.0  0.12  0.12  1.0
  Sc  Sc1  1  0.62  0.8  0.8  1.0
  Cr  Cr2  1  0.0  0.42  0.42  1.0
  Mo  Mo3  1  0.0  0.72  0.09  1.0

Sc Sc Cr Mo