data_ScBeCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   146.7
_cell_angle_beta   142.23
_cell_angle_gamma   51.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBeCr
_chemical_formula_sum   'Sc1 Be1 Cr1'
_cell_volume   42.1
_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
  Sc  Sc2  1  0.0  0.0  0.03  1.0
  Be  Be0  1  0.0  0.0  0.73  1.0
  Cr  Cr1  1  0.0  0.0  0.31  1.0

data_ScBeCr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   3.24
_cell_length_c   5.01
_cell_angle_alpha   108.88
_cell_angle_beta   106.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBeCr
_chemical_formula_sum   'Sc1 Be1 Cr1'
_cell_volume   42.1
_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
  Sc  Sc0  1  0.0  0.03  0.03  1.0
  Be  Be1  1  0.0  0.73  0.73  1.0
  Cr  Cr2  1  0.0  0.31  0.31  1.0

Sc Be Cr
Sc Be Cr 0 1 o o - 0 2 o o o 