data_Ca2VCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   3.44
_cell_angle_alpha   91.4
_cell_angle_beta   91.4
_cell_angle_gamma   102.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VCr
_chemical_formula_sum   'Ca2 V1 Cr1'
_cell_volume   104.12
_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  0.67  0.83  0.72  1.0
  Ca  Ca1  1  0.67  0.17  0.72  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.48  0.0  0.0  1.0

data_Ca2VCr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   102.61
_cell_angle_beta   91.4
_cell_angle_gamma   91.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VCr
_chemical_formula_sum   'Ca2 V1 Cr1'
_cell_volume   104.12
_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  0.72  0.67  0.17  1.0
  Ca  Ca1  1  0.72  0.67  0.83  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Cr  Cr3  1  0.0  0.48  0.0  1.0

Ca Ca V Cr