data_CaNbCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.49
_cell_length_b   7.24
_cell_length_c   3.05
_cell_angle_alpha   82.64
_cell_angle_beta   73.54
_cell_angle_gamma   23.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbCr
_chemical_formula_sum   'Ca1 Nb1 Cr1'
_cell_volume   60.25
_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  0.68  0.54  0.13  1.0
  Nb  Nb2  1  0.68  0.54  0.3  1.0
  Cr  Cr1  1  0.68  0.54  0.65  1.0

data_CaNbCr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.36
_cell_length_b   14.08
_cell_length_c   3.05
_cell_angle_alpha   90.0
_cell_angle_beta   123.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaNbCr
_chemical_formula_sum   'Ca2 Nb2 Cr2'
_cell_volume   120.5
_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  0.18  0.5  0.82  1.0
  Nb  Nb1  2  0.18  0.5  0.98  1.0
  Cr  Cr2  2  0.18  0.5  0.34  1.0

Ca Nb Cr
Ca Nb Cr 0 1 o o o 1 2 o o o 