data_BeCrAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   4.37
_cell_angle_alpha   139.46
_cell_angle_beta   139.46
_cell_angle_gamma   58.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCrAs
_chemical_formula_sum   'Be1 Cr1 As1'
_cell_volume   34.94
_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  0.1  1.0
  Cr  Cr2  1  0.0  0.0  0.53  1.0
  As  As0  1  0.0  0.0  0.61  1.0

data_BeCrAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   4.37
_cell_angle_alpha   90.0
_cell_angle_beta   119.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeCrAs
_chemical_formula_sum   'Be2 Cr2 As2'
_cell_volume   69.88
_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  0.1  0.0  0.1  1.0
  Cr  Cr1  2  0.03  0.5  0.53  1.0
  As  As2  2  0.11  0.5  0.61  1.0

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