data_NaCo2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   5.86
_cell_angle_alpha   111.88
_cell_angle_beta   111.88
_cell_angle_gamma   60.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCo2As
_chemical_formula_sum   'Na1 Co2 As1'
_cell_volume   77.39
_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
  Na  Na3  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.92  0.0  0.8  1.0
  Co  Co2  1  0.67  0.0  0.48  1.0
  As  As0  1  0.29  0.0  0.64  1.0

data_NaCo2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   5.77
_cell_angle_alpha   91.36
_cell_angle_beta   109.52
_cell_angle_gamma   119.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCo2As
_chemical_formula_sum   'Na1 Co2 As1'
_cell_volume   77.39
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.12  0.0  0.2  1.0
  Co  Co2  1  0.18  0.0  0.52  1.0
  As  As3  1  0.65  0.0  0.36  1.0

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