data_Ca2NbCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   7.93
_cell_angle_alpha   94.0
_cell_angle_beta   94.0
_cell_angle_gamma   43.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NbCr
_chemical_formula_sum   'Ca2 Nb1 Cr1'
_cell_volume   103.78
_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  0.01  0.0  0.53  1.0
  Ca  Ca1  1  0.49  0.0  0.4  1.0
  Nb  Nb3  1  0.97  0.0  0.71  1.0
  Cr  Cr2  1  0.82  0.0  0.23  1.0

data_Ca2NbCr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.37
_cell_length_c   7.93
_cell_angle_alpha   94.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NbCr
_chemical_formula_sum   'Ca2 Nb1 Cr1'
_cell_volume   103.78
_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  0.51  0.6  1.0
  Ca  Ca1  1  0.0  0.99  0.47  1.0
  Nb  Nb2  1  0.0  0.03  0.29  1.0
  Cr  Cr3  1  0.0  0.18  0.77  1.0

Ca Ca Nb Cr