data_Sc2MnAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   141.61
_cell_angle_beta   136.27
_cell_angle_gamma   59.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2MnAs
_chemical_formula_sum   'Sc2 Mn1 As1'
_cell_volume   72.46
_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  0.06  0.72  1.0
  Sc  Sc3  1  0.0  0.0  0.46  1.0
  Mn  Mn1  1  0.0  0.0  0.98  1.0
  As  As0  1  0.0  0.06  0.28  1.0

data_Sc2MnAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   4.13
_cell_length_c   5.54
_cell_angle_alpha   111.86
_cell_angle_beta   109.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2MnAs
_chemical_formula_sum   'Sc2 Mn1 As1'
_cell_volume   72.46
_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  0.46  0.46  1.0
  Sc  Sc1  1  0.94  0.65  0.65  1.0
  Mn  Mn2  1  0.0  0.98  0.98  1.0
  As  As3  1  0.94  0.21  0.21  1.0

Sc Sc Mn As