data_Sc2CoAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81
_cell_length_b   3.81
_cell_length_c   6.52
_cell_angle_alpha   106.15
_cell_angle_beta   106.15
_cell_angle_gamma   58.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CoAs
_chemical_formula_sum   'Sc2 Co1 As1'
_cell_volume   76.57
_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  0.11  0.0  0.69  1.0
  Sc  Sc3  1  0.46  0.0  0.48  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.29  0.0  0.09  1.0

data_Sc2CoAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   3.81
_cell_length_c   6.52
_cell_angle_alpha   106.15
_cell_angle_beta   90.0
_cell_angle_gamma   119.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CoAs
_chemical_formula_sum   'Sc2 Co1 As1'
_cell_volume   76.57
_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  0.54  0.52  1.0
  Sc  Sc1  1  0.0  0.89  0.31  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.0  0.71  0.91  1.0

Sc Sc Co As
Sc Sc Co As 0 1 - o o 0 1 o o o 0 2 o o + 0 3 o o + 1 3 o o o 2 3 o o o 