data_CaNb2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.53
_cell_length_b   9.53
_cell_length_c   9.53
_cell_angle_alpha   18.83
_cell_angle_beta   18.83
_cell_angle_gamma   18.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Cr
_chemical_formula_sum   'Ca1 Nb2 Cr1'
_cell_volume   78.68
_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  0.0  0.0  1.0
  Nb  Nb2  1  0.0  0.0  0.56  1.0
  Nb  Nb3  1  0.0  0.0  0.5  1.0
  Cr  Cr1  1  0.0  0.0  0.03  1.0

data_CaNb2Cr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.4
_cell_length_b   3.12
_cell_length_c   9.53
_cell_angle_alpha   90.0
_cell_angle_beta   100.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaNb2Cr
_chemical_formula_sum   'Ca2 Nb4 Cr2'
_cell_volume   157.37
_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  0.0  1.0
  Nb  Nb1  2  0.0  0.0  0.44  1.0
  Nb  Nb2  2  0.0  0.0  0.5  1.0
  Cr  Cr3  2  0.0  0.0  0.97  1.0

Ca Nb Nb Cr