data_Ta2CrMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   145.15
_cell_angle_beta   130.36
_cell_angle_gamma   62.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2CrMo
_chemical_formula_sum   'Ta2 Cr1 Mo1'
_cell_volume   64.03
_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
  Ta  Ta2  1  0.0  0.0  0.02  1.0
  Ta  Ta3  1  0.59  0.0  0.35  1.0
  Cr  Cr0  1  0.0  0.0  0.6  1.0
  Mo  Mo1  1  0.0  0.22  0.19  1.0

data_Ta2CrMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.45
_cell_length_c   5.3
_cell_angle_alpha   114.82
_cell_angle_beta   107.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2CrMo
_chemical_formula_sum   'Ta2 Cr1 Mo1'
_cell_volume   64.03
_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
  Ta  Ta0  1  0.24  0.65  0.24  1.0
  Ta  Ta1  1  0.98  0.98  0.98  1.0
  Cr  Cr2  1  0.4  0.4  0.4  1.0
  Mo  Mo3  1  0.81  0.03  0.03  1.0

Ta Ta Cr Mo
Ta Ta Cr Mo 0 3 o o o 1 2 + o o 