data_Sc2CoAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   4.6
_cell_angle_alpha   122.25
_cell_angle_beta   119.63
_cell_angle_gamma   88.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CoAs
_chemical_formula_sum   'Sc2 Co1 As1'
_cell_volume   67.93
_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  0.31  0.68  1.0
  Sc  Sc3  1  0.22  0.0  0.62  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.3  1.0

data_Sc2CoAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.45
_cell_length_b   4.6
_cell_length_c   4.6
_cell_angle_alpha   60.37
_cell_angle_beta   61.12
_cell_angle_gamma   61.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CoAs
_chemical_formula_sum   'Sc2 Co1 As1'
_cell_volume   67.93
_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  0.78  0.62  1.0
  Sc  Sc1  1  0.31  0.0  0.37  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.0  0.0  0.3  1.0

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