data_CaBe2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   123.68
_cell_angle_beta   118.97
_cell_angle_gamma   87.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2Cr
_chemical_formula_sum   'Ca1 Be2 Cr1'
_cell_volume   62.79
_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  Ca2  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.12  0.0  0.8  1.0
  Be  Be1  1  0.0  0.28  0.45  1.0
  Cr  Cr3  1  0.0  0.0  0.24  1.0

data_CaBe2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.24
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   61.03
_cell_angle_beta   61.84
_cell_angle_gamma   61.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2Cr
_chemical_formula_sum   'Ca1 Be2 Cr1'
_cell_volume   62.79
_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
  Be  Be1  1  0.45  -0.0  0.84  1.0
  Be  Be2  1  0.67  0.12  0.2  1.0
  Cr  Cr3  1  0.24  0.0  0.76  1.0

Ca Be Be Cr