data_Zr2TiCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.54
_cell_length_b   9.54
_cell_length_c   9.54
_cell_angle_alpha   18.74
_cell_angle_beta   18.74
_cell_angle_gamma   18.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TiCr
_chemical_formula_sum   'Zr2 Ti1 Cr1'
_cell_volume   78.3
_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
  Zr  Zr2  1  0.0  0.0  0.13  1.0
  Zr  Zr3  1  0.0  0.0  0.98  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.0  0.0  0.06  1.0

data_Zr2TiCr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.38
_cell_length_b   3.11
_cell_length_c   9.54
_cell_angle_alpha   90.0
_cell_angle_beta   100.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2TiCr
_chemical_formula_sum   'Zr4 Ti2 Cr2'
_cell_volume   156.61
_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
  Zr  Zr0  2  -0.0  0.0  0.87  1.0
  Zr  Zr1  2  -0.0  0.0  0.02  1.0
  Ti  Ti2  2  0.0  0.0  0.0  1.0
  Cr  Cr3  2  -0.0  0.0  0.94  1.0

Zr Zr Ti Cr