data_ZrTaCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   146.12
_cell_angle_beta   130.23
_cell_angle_gamma   61.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTaCr2
_chemical_formula_sum   'Zr1 Ta1 Cr2'
_cell_volume   63.4
_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  Zr3  1  0.0  0.0  0.21  1.0
  Ta  Ta2  1  0.0  0.24  0.11  1.0
  Cr  Cr0  1  0.0  0.24  0.38  1.0
  Cr  Cr1  1  0.0  0.0  0.01  1.0

data_ZrTaCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.48
_cell_length_c   5.32
_cell_angle_alpha   114.88
_cell_angle_beta   106.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTaCr2
_chemical_formula_sum   'Zr1 Ta1 Cr2'
_cell_volume   63.4
_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  Zr0  1  0.79  0.79  0.79  1.0
  Ta  Ta1  1  0.89  0.13  0.13  1.0
  Cr  Cr2  1  0.62  0.86  0.86  1.0
  Cr  Cr3  1  0.99  0.99  0.99  1.0

Zr Ta Cr Cr
Zr Ta Cr Cr 0 2 o o o 0 3 o o o 1 3 o o o 