data_[Sc2Ta1Mo1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ta  1.5000  1.4500  0.8200
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.8318]
_cell_length_b [4.6969]
_cell_length_c [5.8343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Sc2TaMo]
_chemical_formula_sum '[Sc2 Ta1 Mo1]'
_cell_volume [77.6007]
_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  0.0000  0.0000  0.9911  1
  Sc  Sc1  1  0.5000  0.5000  0.2604  1
  Ta  Ta2  1  0.0000  0.0000  0.5133  1
  Mo  Mo3  1  0.5000  0.5000  0.7352  1
]