data_CaBeCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   5.47
_cell_angle_alpha   103.67
_cell_angle_beta   103.67
_cell_angle_gamma   45.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeCr2
_chemical_formula_sum   'Ca1 Be1 Cr2'
_cell_volume   68.38
_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  Ca1  1  0.25  0.0  0.64  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.43  0.0  0.52  1.0
  Cr  Cr3  1  0.07  0.0  0.76  1.0

data_CaBeCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.28
_cell_length_c   5.47
_cell_angle_alpha   103.67
_cell_angle_beta   90.0
_cell_angle_gamma   112.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeCr2
_chemical_formula_sum   'Ca1 Be1 Cr2'
_cell_volume   68.38
_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  0.75  0.36  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.0  0.57  0.48  1.0
  Cr  Cr3  1  0.0  0.93  0.24  1.0

Ca Be Cr Cr