data_ZrBe2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.78
_cell_length_b   8.78
_cell_length_c   8.78
_cell_angle_alpha   17.57
_cell_angle_beta   17.57
_cell_angle_gamma   17.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBe2Cr
_chemical_formula_sum   'Zr1 Be2 Cr1'
_cell_volume   53.86
_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
  Zr  Zr3  1  0.0  0.0  0.97  1.0
  Be  Be0  1  0.0  0.0  0.76  1.0
  Be  Be1  1  0.0  0.0  0.18  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0

data_ZrBe2Cr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.65
_cell_length_b   2.68
_cell_length_c   8.78
_cell_angle_alpha   90.0
_cell_angle_beta   100.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrBe2Cr
_chemical_formula_sum   'Zr2 Be4 Cr2'
_cell_volume   107.72
_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
  Zr  Zr0  2  0.0  0.0  0.03  1.0
  Be  Be1  2  -0.0  0.0  0.82  1.0
  Be  Be2  2  -0.0  0.0  0.24  1.0
  Cr  Cr3  2  0.0  0.0  0.0  1.0

Zr Be Be Cr
Zr Be Be Cr 0 3 o o + 0 1 o o o 0 2 o o + 1 3 o o + 2 3 o o o 