data_Ca2ZrCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.12
_cell_length_b   9.12
_cell_length_c   9.12
_cell_angle_alpha   159.6
_cell_angle_beta   154.29
_cell_angle_gamma   33.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrCr
_chemical_formula_sum   'Ca2 Zr1 Cr1'
_cell_volume   114.68
_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  0.03  0.93  1.0
  Ca  Ca1  1  0.62  0.0  0.81  1.0
  Zr  Zr3  1  0.0  0.0  0.75  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0

data_Ca2ZrCr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.06
_cell_length_c   9.12
_cell_angle_alpha   102.85
_cell_angle_beta   100.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrCr
_chemical_formula_sum   'Ca2 Zr1 Cr1'
_cell_volume   114.68
_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  0.07  0.1  0.1  1.0
  Ca  Ca1  1  0.8  0.19  0.8  1.0
  Zr  Zr2  1  0.25  0.25  0.25  1.0
  Cr  Cr3  1  0.0  0.0  0.0  1.0

Ca Ca Zr Cr
Ca Ca Zr Cr 0 3 o o + 0 2 o o o 1 3 + o + 