data_Ca2VCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.09
_cell_length_b   10.09
_cell_length_c   10.09
_cell_angle_alpha   18.78
_cell_angle_beta   18.78
_cell_angle_gamma   18.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VCr
_chemical_formula_sum   'Ca2 V1 Cr1'
_cell_volume   92.96
_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  0.28  1.0
  Ca  Ca1  1  0.0  0.0  0.85  1.0
  V  V3  1  0.0  0.0  0.83  1.0
  Cr  Cr2  1  0.0  0.0  0.34  1.0

data_Ca2VCr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.7
_cell_length_b   3.29
_cell_length_c   10.09
_cell_angle_alpha   90.0
_cell_angle_beta   100.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2VCr
_chemical_formula_sum   'Ca4 V2 Cr2'
_cell_volume   185.91
_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
  Ca  Ca0  2  -0.0  0.0  0.72  1.0
  Ca  Ca1  2  -0.0  0.0  0.15  1.0
  V  V2  2  -0.0  0.0  0.17  1.0
  Cr  Cr3  2  -0.0  0.0  0.66  1.0

Ca Ca V Cr
Ca Ca V Cr 0 3 o o o 1 2 o o o 