data_CaZrCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   7.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrCr
_chemical_formula_sum   'Ca1 Zr1 Cr1'
_cell_volume   68.64
_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
  Ca  Ca0  1  0.0  0.0  0.24  1.0
  Zr  Zr2  1  0.67  0.97  0.28  1.0
  Cr  Cr1  1  0.0  0.93  0.57  1.0

data_CaZrCr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   7.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrCr
_chemical_formula_sum   'Ca1 Zr1 Cr1'
_cell_volume   68.64
_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
  Ca  Ca0  1  0.0  0.0  0.24  1.0
  Zr  Zr1  1  0.67  0.97  0.28  1.0
  Cr  Cr2  1  -0.0  0.93  0.57  1.0

Ca Zr Cr
Ca Zr Cr 0 1 - - o 0 2 o - o 1 2 + o o 