data_Be2CrAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   4.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2CrAs
_chemical_formula_sum   'Be2 Cr1 As1'
_cell_volume   44.8
_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
  Be  Be1  1  0.0  0.0  0.09  1.0
  Be  Be2  1  0.54  0.54  0.12  1.0
  Cr  Cr3  1  0.0  0.0  0.37  1.0
  As  As0  1  0.54  0.54  0.52  1.0

data_Be2CrAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   4.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Be2CrAs
_chemical_formula_sum   'Be4 Cr2 As2'
_cell_volume   89.59
_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
  Be  Be0  2  0.0  0.0  0.09  1.0
  Be  Be1  2  0.04  0.5  0.12  1.0
  Cr  Cr2  2  0.0  0.0  0.37  1.0
  As  As3  2  0.04  0.5  0.52  1.0

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