data_CaBe2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   3.65
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   101.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2Cr
_chemical_formula_sum   'Ca1 Be2 Cr1'
_cell_volume   59.99
_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  0.95  0.0  0.72  1.0
  Be  Be0  1  0.29  0.0  0.5  1.0
  Be  Be1  1  0.4  0.83  1.0  1.0
  Cr  Cr3  1  0.8  0.83  0.99  1.0

data_CaBe2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   3.65
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   101.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2Cr
_chemical_formula_sum   'Ca1 Be2 Cr1'
_cell_volume   59.99
_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  0.95  0.0  0.72  1.0
  Be  Be1  1  0.29  0.0  0.5  1.0
  Be  Be2  1  0.4  0.83  1.0  1.0
  Cr  Cr3  1  0.8  0.83  0.99  1.0

Ca Be Be Cr
Ca Be Be Cr 0 3 o - o 0 1 o o o 0 1 + o o 0 2 + - o 2 3 o o o 